1-(1,1-difluoroethoxy)-3-methylbenzene;3-(1,1-difluoroethyl)-5-methylpyridine;1-[(3,5-dimethylphenyl)methyl]-4-methylpiperazine;1,3-dimethyl-5-(trifluoromethyl)benzene;1-methoxy-3-methylbenzene;2-methyl-2-(3-methylphenyl)propanenitrile;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperidine

C99H124F16N8O2 — CID 157440179

IUPAC1-(1,1-difluoroethoxy)-3-methylbenzene;3-(1,1-difluoroethyl)-5-methylpyridine;1-[(3,5-dimethylphenyl)methyl]-4-methylpiperazine;1,3-dimethyl-5-(trifluoromethyl)benzene;1-methoxy-3-methylbenzene;2-methyl-2-(3-methylphenyl)propanenitrile;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperidine
SMILESCOc1cccc(C)c1.Cc1cc(C)cc(C(F)(F)F)c1.Cc1cc(C)cc(CN2CCN(C)CC2)c1.Cc1cc(CN2CCCCC2)cc(C(F)(F)F)c1.Cc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1.Cc1cc(CNC2CC2)cc(C(F)(F)F)c1.Cc1cccc(C(C)(C)C#N)c1.Cc1cccc(OC(C)(F)F)c1.Cc1cncc(C(C)(F)F)c1
InChIInChI=1S/C14H19F3N2.C14H18F3N.C14H22N2.C12H14F3N.C11H13N.C9H9F3.C9H10F2O.C8H9F2N.C8H10O/c1-11-7-12(9-13(8-11)14(15,16)17)10-19-5-3-18(2)4-6-19;1-11-7-12(9-13(8-11)14(15,16)17)10-18-5-3-2-4-6-18;1-12-8-13(2)10-14(9-12)11-16-6-4-15(3)5-7-16;1-8-4-9(7-16-11-2-3-11)6-10(5-8)12(13,14)15;1-9-5-4-6-10(7-9)11(2,3)8-12;1-6-3-7(2)5-8(4-6)9(10,11)12;1-7-4-3-5-8(6-7)12-9(2,10)11;1-6-3-7(5-11-4-6)8(2,9)10;1-7-4-3-5-8(6-7)9-2/h7-9H,3-6,10H2,1-2H3;7-9H,2-6,10H2,1H3;8-10H,4-7,11H2,1-3H3;4-6,11,16H,2-3,7H2,1H3;4-7H,1-3H3;3-5H,1-2H3;3-6H,1-2H3;3-5H,1-2H3;3-6H,1-2H3
InChIKeyBROSYRSAFLZTAS-UHFFFAOYSA-N
MW1762.10 g/mol
LogP25.69
Rot. Bonds14

About 1-(1,1-difluoroethoxy)-3-methylbenzene;3-(1,1-difluoroethyl)-5-methylpyridine;1-[(3,5-dimethylphenyl)methyl]-4-methylpiperazine;1,3-dimethyl-5-(trifluoromethyl)benzene;1-methoxy-3-methylbenzene;2-methyl-2-(3-methylphenyl)propanenitrile;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperidine

1-(1,1-difluoroethoxy)-3-methylbenzene;3-(1,1-difluoroethyl)-5-methylpyridine;1-[(3,5-dimethylphenyl)methyl]-4-methylpiperazine;1,3-dimethyl-5-(trifluoromethyl)benzene;1-methoxy-3-methylbenzene;2-methyl-2-(3-methylphenyl)propanenitrile;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperidine (PubChem CID 157440179) has the molecular formula C99H124F16N8O2 and a molecular weight of 1762.10 g/mol. Its IUPAC name is 1-(1,1-difluoroethoxy)-3-methylbenzene;3-(1,1-difluoroethyl)-5-methylpyridine;1-[(3,5-dimethylphenyl)methyl]-4-methylpiperazine;1,3-dimethyl-5-(trifluoromethyl)benzene;1-methoxy-3-methylbenzene;2-methyl-2-(3-methylphenyl)propanenitrile;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-(1,1-difluoroethoxy)-3-methylbenzene;3-(1,1-difluoroethyl)-5-methylpyridine;1-[(3,5-dimethylphenyl)methyl]-4-methylpiperazine;1,3-dimethyl-5-(trifluoromethyl)benzene;1-methoxy-3-methylbenzene;2-methyl-2-(3-methylphenyl)propanenitrile;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperidine
PubChem CID157440179
Molecular FormulaC99H124F16N8O2
Molecular Weight1762.10 g/mol
Exact Mass1760.96
IUPAC Name1-(1,1-difluoroethoxy)-3-methylbenzene;3-(1,1-difluoroethyl)-5-methylpyridine;1-[(3,5-dimethylphenyl)methyl]-4-methylpiperazine;1,3-dimethyl-5-(trifluoromethyl)benzene;1-methoxy-3-methylbenzene;2-methyl-2-(3-methylphenyl)propanenitrile;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperidine
SMILESCOc1cccc(C)c1.Cc1cc(C)cc(C(F)(F)F)c1.Cc1cc(C)cc(CN2CCN(C)CC2)c1.Cc1cc(CN2CCCCC2)cc(C(F)(F)F)c1.Cc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1.Cc1cc(CNC2CC2)cc(C(F)(F)F)c1.Cc1cccc(C(C)(C)C#N)c1.Cc1cccc(OC(C)(F)F)c1.Cc1cncc(C(C)(F)F)c1
InChIInChI=1S/C14H19F3N2.C14H18F3N.C14H22N2.C12H14F3N.C11H13N.C9H9F3.C9H10F2O.C8H9F2N.C8H10O/c1-11-7-12(9-13(8-11)14(15,16)17)10-19-5-3-18(2)4-6-19;1-11-7-12(9-13(8-11)14(15,16)17)10-18-5-3-2-4-6-18;1-12-8-13(2)10-14(9-12)11-16-6-4-15(3)5-7-16;1-8-4-9(7-16-11-2-3-11)6-10(5-8)12(13,14)15;1-9-5-4-6-10(7-9)11(2,3)8-12;1-6-3-7(2)5-8(4-6)9(10,11)12;1-7-4-3-5-8(6-7)12-9(2,10)11;1-6-3-7(5-11-4-6)8(2,9)10;1-7-4-3-5-8(6-7)9-2/h7-9H,3-6,10H2,1-2H3;7-9H,2-6,10H2,1H3;8-10H,4-7,11H2,1-3H3;4-6,11,16H,2-3,7H2,1H3;4-7H,1-3H3;3-5H,1-2H3;3-6H,1-2H3;3-5H,1-2H3;3-6H,1-2H3
InChIKeyBROSYRSAFLZTAS-UHFFFAOYSA-N
XLogP25.69
TPSA83.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001762.10
LogP ≤ 525.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(1,1-difluoroethoxy)-3-methylbenzene;3-(1,1-difluoroethyl)-5-methylpyridine;1-[(3,5-dimethylphenyl)methyl]-4-methylpiperazine;1,3-dimethyl-5-(trifluoromethyl)benzene;1-methoxy-3-methylbenzene;2-methyl-2-(3-methylphenyl)propanenitrile;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperidine with MolForge

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Related Compounds

4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carbonitrile
CID 115150172
ethane;1-[(3-methoxy-5-methylphenyl)methyl]-4-methylpiperazine
CID 144655249
N-[(3-methylphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43768782
ethane;1-methyl-4-[(5-methyl-3-pyridinyl)methyl]piperazine
CID 143962339
N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine;hydrochloride
CID 166520360
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 61462002
N-[(3-methylphenyl)methyl]cyclopropanamine
CID 16776498
1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine
CID 92998113
N,N-dimethyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-amine;N,N-dimethyl-1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;1-methyl-4-[(4-methylphenyl)methyl]piperazine;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;1-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]piperazine;1-methyl-3-propan-2-ylbenzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazine;3-methyl-5-(trifluoromethyl)pyridine;N,N,3-trimethyl-5-(trifluoromethyl)aniline
CID 161382636
1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine
CID 99730997
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 62593278
1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 63387970

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethoxy)-3-methylbenzene;3-(1,1-difluoroethyl)-5-methylpyridine;1-[(3,5-dimethylphenyl)methyl]-4-methylpiperazine;1,3-dimethyl-5-(trifluoromethyl)benzene;1-methoxy-3-methylbenzene;2-methyl-2-(3-methylphenyl)propanenitrile;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperidine?
The IUPAC name of 1-(1,1-difluoroethoxy)-3-methylbenzene;3-(1,1-difluoroethyl)-5-methylpyridine;1-[(3,5-dimethylphenyl)methyl]-4-methylpiperazine;1,3-dimethyl-5-(trifluoromethyl)benzene;1-methoxy-3-methylbenzene;2-methyl-2-(3-methylphenyl)propanenitrile;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperidine (CID 157440179) is 1-(1,1-difluoroethoxy)-3-methylbenzene;3-(1,1-difluoroethyl)-5-methylpyridine;1-[(3,5-dimethylphenyl)methyl]-4-methylpiperazine;1,3-dimethyl-5-(trifluoromethyl)benzene;1-methoxy-3-methylbenzene;2-methyl-2-(3-methylphenyl)propanenitrile;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 1-(1,1-difluoroethoxy)-3-methylbenzene;3-(1,1-difluoroethyl)-5-methylpyridine;1-[(3,5-dimethylphenyl)methyl]-4-methylpiperazine;1,3-dimethyl-5-(trifluoromethyl)benzene;1-methoxy-3-methylbenzene;2-methyl-2-(3-methylphenyl)propanenitrile;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperidine?
The canonical SMILES for 1-(1,1-difluoroethoxy)-3-methylbenzene;3-(1,1-difluoroethyl)-5-methylpyridine;1-[(3,5-dimethylphenyl)methyl]-4-methylpiperazine;1,3-dimethyl-5-(trifluoromethyl)benzene;1-methoxy-3-methylbenzene;2-methyl-2-(3-methylphenyl)propanenitrile;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperidine is COc1cccc(C)c1.Cc1cc(C)cc(C(F)(F)F)c1.Cc1cc(C)cc(CN2CCN(C)CC2)c1.Cc1cc(CN2CCCCC2)cc(C(F)(F)F)c1.Cc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1.Cc1cc(CNC2CC2)cc(C(F)(F)F)c1.Cc1cccc(C(C)(C)C#N)c1.Cc1cccc(OC(C)(F)F)c1.Cc1cncc(C(C)(F)F)c1.
What is the InChIKey of 1-(1,1-difluoroethoxy)-3-methylbenzene;3-(1,1-difluoroethyl)-5-methylpyridine;1-[(3,5-dimethylphenyl)methyl]-4-methylpiperazine;1,3-dimethyl-5-(trifluoromethyl)benzene;1-methoxy-3-methylbenzene;2-methyl-2-(3-methylphenyl)propanenitrile;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperidine?
The InChIKey is BROSYRSAFLZTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2.C14H18F3N.C14H22N2.C12H14F3N.C11H13N.C9H9F3.C9H10F2O.C8H9F2N.C8H10O/c1-11-7-12(9-13(8-11)14(15,16)17)10-19-5-3-18(2)4-6-19;1-11-7-12(9-13(8-11)14(15,16)17)10-18-5-3-2-4-6-18;1-12-8-13(2)10-14(9-12)11-16-6-4-15(3)5-7-16;1-8-4-9(7-16-11-2-3-11)6-10(5-8)12(13,14)15;1-9-5-4-6-10(7-9)11(2,3)8-12;1-6-3-7(2)5-8(4-6)9(10,11)12;1-7-4-3-5-8(6-7)12-9(2,10)11;1-6-3-7(5-11-4-6)8(2,9)10;1-7-4-3-5-8(6-7)9-2/h7-9H,3-6,10H2,1-2H3;7-9H,2-6,10H2,1H3;8-10H,4-7,11H2,1-3H3;4-6,11,16H,2-3,7H2,1H3;4-7H,1-3H3;3-5H,1-2H3;3-6H,1-2H3;3-5H,1-2H3;3-6H,1-2H3.
What are the key properties of 1-(1,1-difluoroethoxy)-3-methylbenzene;3-(1,1-difluoroethyl)-5-methylpyridine;1-[(3,5-dimethylphenyl)methyl]-4-methylpiperazine;1,3-dimethyl-5-(trifluoromethyl)benzene;1-methoxy-3-methylbenzene;2-methyl-2-(3-methylphenyl)propanenitrile;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperidine?
1-(1,1-difluoroethoxy)-3-methylbenzene;3-(1,1-difluoroethyl)-5-methylpyridine;1-[(3,5-dimethylphenyl)methyl]-4-methylpiperazine;1,3-dimethyl-5-(trifluoromethyl)benzene;1-methoxy-3-methylbenzene;2-methyl-2-(3-methylphenyl)propanenitrile;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperidine has a molecular weight of 1762.10 g/mol, XLogP of 25.69, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethoxy)-3-methylbenzene;3-(1,1-difluoroethyl)-5-methylpyridine;1-[(3,5-dimethylphenyl)methyl]-4-methylpiperazine;1,3-dimethyl-5-(trifluoromethyl)benzene;1-methoxy-3-methylbenzene;2-methyl-2-(3-methylphenyl)propanenitrile;1-methyl-4-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperazine;N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 157440179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).