4-tert-butyl-1-methoxy-2-methylbenzene;1-tert-butyl-3-methylbenzene;2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline;1-chloro-4-methyl-2-(trifluoromethyl)benzene;1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine

C132H158Cl3F30N9O4 — CID 158018266

IUPAC4-tert-butyl-1-methoxy-2-methylbenzene;1-tert-butyl-3-methylbenzene;2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline;1-chloro-4-methyl-2-(trifluoromethyl)benzene;1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCCN1CCN(c2cc(C)cc(C(F)(F)F)c2Cl)CC1.COc1cc(C)cc(C(F)(F)F)c1.COc1ccc(C(C)(C)C)cc1C.COc1ccc(C)cc1C(F)(F)F.Cc1cc(CN2CCCC2)cc(C(F)(F)F)c1.Cc1cc(NCCN2CCCC2)c(Cl)c(C(F)(F)F)c1.Cc1cc(OCCN(C)C)cc(C(F)(F)F)c1.Cc1ccc(C#N)c(C(F)(F)F)c1.Cc1ccc(Cl)c(C(F)(F)F)c1.Cc1ccc(N(C)CCN(C)C)c(C(F)(F)F)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/2C14H18ClF3N2.C13H19F3N2.C13H16F3N.C12H16F3NO.C12H18O.C11H16.C9H6F3N.2C9H9F3O.C8H6ClF3.C8H7F3/c1-10-8-11(14(16,17)18)13(15)12(9-10)19-4-7-20-5-2-3-6-20;1-3-19-4-6-20(7-5-19)12-9-10(2)8-11(13(12)15)14(16,17)18;1-10-5-6-12(11(9-10)13(14,15)16)18(4)8-7-17(2)3;1-10-6-11(9-17-4-2-3-5-17)8-12(7-10)13(14,15)16;1-9-6-10(12(13,14)15)8-11(7-9)17-5-4-16(2)3;1-9-8-10(12(2,3)4)6-7-11(9)13-5;1-9-6-5-7-10(8-9)11(2,3)4;1-6-2-3-7(5-13)8(4-6)9(10,11)12;1-6-3-7(9(10,11)12)5-8(4-6)13-2;1-6-3-4-8(13-2)7(5-6)9(10,11)12;1-5-2-3-7(9)6(4-5)8(10,11)12;1-6-3-2-4-7(5-6)8(9,10)11/h8-9,19H,2-7H2,1H3;8-9H,3-7H2,1-2H3;5-6,9H,7-8H2,1-4H3;6-8H,2-5,9H2,1H3;6-8H,4-5H2,1-3H3;6-8H,1-5H3;5-8H,1-4H3;2-4H,1H3;2*3-5H,1-2H3;2-4H,1H3;2-5H,1H3
InChIKeyFFTABANSGUFCFP-UHFFFAOYSA-N
MW2611.07 g/mol
LogP39.76
Rot. Bonds19

About 4-tert-butyl-1-methoxy-2-methylbenzene;1-tert-butyl-3-methylbenzene;2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline;1-chloro-4-methyl-2-(trifluoromethyl)benzene;1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine

4-tert-butyl-1-methoxy-2-methylbenzene;1-tert-butyl-3-methylbenzene;2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline;1-chloro-4-methyl-2-(trifluoromethyl)benzene;1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 158018266) has the molecular formula C132H158Cl3F30N9O4 and a molecular weight of 2611.07 g/mol. Its IUPAC name is 4-tert-butyl-1-methoxy-2-methylbenzene;1-tert-butyl-3-methylbenzene;2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline;1-chloro-4-methyl-2-(trifluoromethyl)benzene;1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name4-tert-butyl-1-methoxy-2-methylbenzene;1-tert-butyl-3-methylbenzene;2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline;1-chloro-4-methyl-2-(trifluoromethyl)benzene;1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID158018266
Molecular FormulaC132H158Cl3F30N9O4
Molecular Weight2611.07 g/mol
Exact Mass2608.10
IUPAC Name4-tert-butyl-1-methoxy-2-methylbenzene;1-tert-butyl-3-methylbenzene;2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline;1-chloro-4-methyl-2-(trifluoromethyl)benzene;1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCCN1CCN(c2cc(C)cc(C(F)(F)F)c2Cl)CC1.COc1cc(C)cc(C(F)(F)F)c1.COc1ccc(C(C)(C)C)cc1C.COc1ccc(C)cc1C(F)(F)F.Cc1cc(CN2CCCC2)cc(C(F)(F)F)c1.Cc1cc(NCCN2CCCC2)c(Cl)c(C(F)(F)F)c1.Cc1cc(OCCN(C)C)cc(C(F)(F)F)c1.Cc1ccc(C#N)c(C(F)(F)F)c1.Cc1ccc(Cl)c(C(F)(F)F)c1.Cc1ccc(N(C)CCN(C)C)c(C(F)(F)F)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/2C14H18ClF3N2.C13H19F3N2.C13H16F3N.C12H16F3NO.C12H18O.C11H16.C9H6F3N.2C9H9F3O.C8H6ClF3.C8H7F3/c1-10-8-11(14(16,17)18)13(15)12(9-10)19-4-7-20-5-2-3-6-20;1-3-19-4-6-20(7-5-19)12-9-10(2)8-11(13(12)15)14(16,17)18;1-10-5-6-12(11(9-10)13(14,15)16)18(4)8-7-17(2)3;1-10-6-11(9-17-4-2-3-5-17)8-12(7-10)13(14,15)16;1-9-6-10(12(13,14)15)8-11(7-9)17-5-4-16(2)3;1-9-8-10(12(2,3)4)6-7-11(9)13-5;1-9-6-5-7-10(8-9)11(2,3)4;1-6-2-3-7(5-13)8(4-6)9(10,11)12;1-6-3-7(9(10,11)12)5-8(4-6)13-2;1-6-3-4-8(13-2)7(5-6)9(10,11)12;1-5-2-3-7(9)6(4-5)8(10,11)12;1-6-3-2-4-7(5-6)8(9,10)11/h8-9,19H,2-7H2,1H3;8-9H,3-7H2,1-2H3;5-6,9H,7-8H2,1-4H3;6-8H,2-5,9H2,1H3;6-8H,4-5H2,1-3H3;6-8H,1-5H3;5-8H,1-4H3;2-4H,1H3;2*3-5H,1-2H3;2-4H,1H3;2-5H,1H3
InChIKeyFFTABANSGUFCFP-UHFFFAOYSA-N
XLogP39.76
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002611.07
LogP ≤ 539.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 4-tert-butyl-1-methoxy-2-methylbenzene;1-tert-butyl-3-methylbenzene;2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline;1-chloro-4-methyl-2-(trifluoromethyl)benzene;1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine with MolForge

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Related Compounds

1-[2-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;bis(2-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-N-methylethanamine);bis(N,N-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine);N-methyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;bis(4-[2-methyl-4-(trifluoromethyl)phenoxy]piperidine);N,N,N'-trimethyl-N'-[2-methyl-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 157989288
2-(5-chloro-2,4-dimethylphenoxy)-N,N-diethylethanamine;2-(5-chloro-2,4-dimethylphenoxy)-N,N-dimethylethanamine;2-(5-chloro-2,4-dimethylphenoxy)ethanamine;4-[2-(5-chloro-2,4-dimethylphenoxy)ethyl]morpholine;1-[2-(5-chloro-2,4-dimethylphenoxy)ethyl]piperazine;1-[2-(5-chloro-2,4-dimethylphenoxy)ethyl]pyrrolidine;4-(5-chloro-2,4-dimethylphenyl)morpholine;1-[2-[2-methyl-4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 158315977
2-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-N,N-dimethylethanamine;1-[2-[3-chloro-5-methyl-4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;2-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-N-methylethanamine;bis(N-ethyl-N-methyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine);N-methyl-2-[3-methyl-4-(trifluoromethyl)phenoxy]ethanamine;N-[2-[2-methyl-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine;N,N,N'-trimethyl-N'-[2-methyl-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 158416593
2-tert-butyl-1-chloro-4-methylbenzene;1-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-4-ethylpiperazine;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]morpholine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;1-[2,3-dimethyl-5-(trifluoromethyl)phenyl]pyrrolidine;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;1-[2-methoxy-5-methyl-3-(trifluoromethyl)phenyl]-N,N-dimethylmethanamine
CID 159780866
2-(5-chloro-2,4-dimethylphenoxy)-N,N-diethylethanamine;2-(5-chloro-2,4-dimethylphenoxy)-N,N-dimethylethanamine;4-[2-(5-chloro-2,4-dimethylphenoxy)ethyl]morpholine;1-[2-(5-chloro-2,4-dimethylphenoxy)ethyl]piperazine;1-[2-(5-chloro-2,4-dimethylphenoxy)ethyl]pyrrolidine;N,N-diethyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;N-(2-methoxyethyl)-N,2-dimethyl-4-(trifluoromethyl)aniline;1-[2-[2-methyl-4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 160039145
2-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-N,N-dimethylethanamine;1-[2-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;bis(2-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-N-methylethanamine);bis(N,N-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine);N-methyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;bis(4-[2-methyl-4-(trifluoromethyl)phenoxy]piperidine);N,N,N'-trimethyl-N'-[2-methyl-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 161118883
5-chloro-N,2-dimethyl-4-(trifluoromethyl)aniline;2-[5-chloro-2,3-dimethyl-4-(trifluoromethyl)phenoxy]-N,N-dimethylethanamine;bis(1-[2-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine);bis(2-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-N-methylethanamine);bis(4-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]piperidine);5-chloro-N,N,2-trimethyl-4-(trifluoromethyl)aniline
CID 161168503
2-(5-chloro-2,4-dimethylphenoxy)-N,N-diethylethanamine;2-(5-chloro-2,4-dimethylphenoxy)-N,N-dimethylethanamine;4-[2-(5-chloro-2,4-dimethylphenoxy)ethyl]morpholine;1-[2-(5-chloro-2,4-dimethylphenoxy)ethyl]piperazine;1-[2-(5-chloro-2,4-dimethylphenoxy)ethyl]pyrrolidine;N,N-diethyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;N-(2-methoxyethyl)-N,2-dimethyl-4-(trifluoromethyl)aniline;1-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 161630939
2-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-N,N-dimethylethanamine;1-[2-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;bis(2-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-N-methylethanamine);4-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]piperidine;5-chloro-N,N,2-trimethyl-4-(trifluoromethyl)aniline;bis(N,N-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine);N-methyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;N,N,N'-trimethyl-N'-[2-methyl-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 161845554
4-tert-butyl-1-methoxy-2-methylbenzene;N-(5-tert-butyl-2-methoxy-3-methylphenyl)methanesulfonamide;1-tert-butyl-3-methylbenzene;1-chloro-4-methyl-2-(trifluoromethyl)benzene;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;N,N-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-1-amine;1-fluoro-4-methyl-2-(trifluoromethyl)benzene;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;2-methyl-2-(3-methylphenyl)propanenitrile;N-(3-methylphenyl)methanesulfonamide;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,3-trimethylaniline;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 162049791

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methoxy-2-methylbenzene;1-tert-butyl-3-methylbenzene;2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline;1-chloro-4-methyl-2-(trifluoromethyl)benzene;1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of 4-tert-butyl-1-methoxy-2-methylbenzene;1-tert-butyl-3-methylbenzene;2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline;1-chloro-4-methyl-2-(trifluoromethyl)benzene;1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 158018266) is 4-tert-butyl-1-methoxy-2-methylbenzene;1-tert-butyl-3-methylbenzene;2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline;1-chloro-4-methyl-2-(trifluoromethyl)benzene;1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for 4-tert-butyl-1-methoxy-2-methylbenzene;1-tert-butyl-3-methylbenzene;2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline;1-chloro-4-methyl-2-(trifluoromethyl)benzene;1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for 4-tert-butyl-1-methoxy-2-methylbenzene;1-tert-butyl-3-methylbenzene;2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline;1-chloro-4-methyl-2-(trifluoromethyl)benzene;1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine is CCN1CCN(c2cc(C)cc(C(F)(F)F)c2Cl)CC1.COc1cc(C)cc(C(F)(F)F)c1.COc1ccc(C(C)(C)C)cc1C.COc1ccc(C)cc1C(F)(F)F.Cc1cc(CN2CCCC2)cc(C(F)(F)F)c1.Cc1cc(NCCN2CCCC2)c(Cl)c(C(F)(F)F)c1.Cc1cc(OCCN(C)C)cc(C(F)(F)F)c1.Cc1ccc(C#N)c(C(F)(F)F)c1.Cc1ccc(Cl)c(C(F)(F)F)c1.Cc1ccc(N(C)CCN(C)C)c(C(F)(F)F)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-tert-butyl-1-methoxy-2-methylbenzene;1-tert-butyl-3-methylbenzene;2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline;1-chloro-4-methyl-2-(trifluoromethyl)benzene;1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is FFTABANSGUFCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H18ClF3N2.C13H19F3N2.C13H16F3N.C12H16F3NO.C12H18O.C11H16.C9H6F3N.2C9H9F3O.C8H6ClF3.C8H7F3/c1-10-8-11(14(16,17)18)13(15)12(9-10)19-4-7-20-5-2-3-6-20;1-3-19-4-6-20(7-5-19)12-9-10(2)8-11(13(12)15)14(16,17)18;1-10-5-6-12(11(9-10)13(14,15)16)18(4)8-7-17(2)3;1-10-6-11(9-17-4-2-3-5-17)8-12(7-10)13(14,15)16;1-9-6-10(12(13,14)15)8-11(7-9)17-5-4-16(2)3;1-9-8-10(12(2,3)4)6-7-11(9)13-5;1-9-6-5-7-10(8-9)11(2,3)4;1-6-2-3-7(5-13)8(4-6)9(10,11)12;1-6-3-7(9(10,11)12)5-8(4-6)13-2;1-6-3-4-8(13-2)7(5-6)9(10,11)12;1-5-2-3-7(9)6(4-5)8(10,11)12;1-6-3-2-4-7(5-6)8(9,10)11/h8-9,19H,2-7H2,1H3;8-9H,3-7H2,1-2H3;5-6,9H,7-8H2,1-4H3;6-8H,2-5,9H2,1H3;6-8H,4-5H2,1-3H3;6-8H,1-5H3;5-8H,1-4H3;2-4H,1H3;2*3-5H,1-2H3;2-4H,1H3;2-5H,1H3.
What are the key properties of 4-tert-butyl-1-methoxy-2-methylbenzene;1-tert-butyl-3-methylbenzene;2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline;1-chloro-4-methyl-2-(trifluoromethyl)benzene;1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine?
4-tert-butyl-1-methoxy-2-methylbenzene;1-tert-butyl-3-methylbenzene;2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline;1-chloro-4-methyl-2-(trifluoromethyl)benzene;1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 2611.07 g/mol, XLogP of 39.76, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methoxy-2-methylbenzene;1-tert-butyl-3-methylbenzene;2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline;1-chloro-4-methyl-2-(trifluoromethyl)benzene;1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine;N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;1-methoxy-3-methyl-5-(trifluoromethyl)benzene;1-methoxy-4-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;N,N,N'-trimethyl-N'-[4-methyl-2-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 158018266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).