1,3-difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-4-phenylbenzene;1-(4-methylphenyl)piperazine;2-(4-methylphenyl)thieno[3,2-c]pyridine;1-methyl-3-(trifluoromethoxy)benzene;1,3-xylene;1,4-xylene

C102H113F6N3O3S — CID 161108579

IUPAC1,3-difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-4-phenylbenzene;1-(4-methylphenyl)piperazine;2-(4-methylphenyl)thieno[3,2-c]pyridine;1-methyl-3-(trifluoromethoxy)benzene;1,3-xylene;1,4-xylene
SMILESCCOc1cccc(C)c1.CCc1ccc(C)cc1.COc1cccc(C)c1.Cc1cc(F)cc(F)c1.Cc1ccc(-c2cc3cnccc3s2)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C)cc1.Cc1ccc(N2CCNCC2)cc1.Cc1cccc(C)c1.Cc1cccc(F)c1.Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H11NS.C13H12.C11H16N2.C9H12O.C9H12.C8H7F3O.C8H10O.2C8H10.C7H6F2.C7H7F/c1-10-2-4-11(5-3-10)14-8-12-9-15-7-6-13(12)16-14;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;1-3-10-9-6-4-5-8(2)7-9;1-3-9-6-4-8(2)5-7-9;1-6-3-2-4-7(5-6)12-8(9,10)11;1-7-4-3-5-8(6-7)9-2;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-5-2-6(8)4-7(9)3-5;1-6-3-2-4-7(8)5-6/h2-9H,1H3;2-10H,1H3;2-5,12H,6-9H2,1H3;4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;2-5H,1H3;3-6H,1-2H3;2*3-6H,1-2H3;2-4H,1H3;2-5H,1H3
InChIKeyUJJXXIGRJCLDSU-UHFFFAOYSA-N
MW1575.10 g/mol
LogP28.20
Rot. Bonds8

About 1,3-difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-4-phenylbenzene;1-(4-methylphenyl)piperazine;2-(4-methylphenyl)thieno[3,2-c]pyridine;1-methyl-3-(trifluoromethoxy)benzene;1,3-xylene;1,4-xylene

1,3-difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-4-phenylbenzene;1-(4-methylphenyl)piperazine;2-(4-methylphenyl)thieno[3,2-c]pyridine;1-methyl-3-(trifluoromethoxy)benzene;1,3-xylene;1,4-xylene (PubChem CID 161108579) has the molecular formula C102H113F6N3O3S and a molecular weight of 1575.10 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-4-phenylbenzene;1-(4-methylphenyl)piperazine;2-(4-methylphenyl)thieno[3,2-c]pyridine;1-methyl-3-(trifluoromethoxy)benzene;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Name1,3-difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-4-phenylbenzene;1-(4-methylphenyl)piperazine;2-(4-methylphenyl)thieno[3,2-c]pyridine;1-methyl-3-(trifluoromethoxy)benzene;1,3-xylene;1,4-xylene
PubChem CID161108579
Molecular FormulaC102H113F6N3O3S
Molecular Weight1575.10 g/mol
Exact Mass1573.84
IUPAC Name1,3-difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-4-phenylbenzene;1-(4-methylphenyl)piperazine;2-(4-methylphenyl)thieno[3,2-c]pyridine;1-methyl-3-(trifluoromethoxy)benzene;1,3-xylene;1,4-xylene
SMILESCCOc1cccc(C)c1.CCc1ccc(C)cc1.COc1cccc(C)c1.Cc1cc(F)cc(F)c1.Cc1ccc(-c2cc3cnccc3s2)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C)cc1.Cc1ccc(N2CCNCC2)cc1.Cc1cccc(C)c1.Cc1cccc(F)c1.Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H11NS.C13H12.C11H16N2.C9H12O.C9H12.C8H7F3O.C8H10O.2C8H10.C7H6F2.C7H7F/c1-10-2-4-11(5-3-10)14-8-12-9-15-7-6-13(12)16-14;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;1-3-10-9-6-4-5-8(2)7-9;1-3-9-6-4-8(2)5-7-9;1-6-3-2-4-7(5-6)12-8(9,10)11;1-7-4-3-5-8(6-7)9-2;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-5-2-6(8)4-7(9)3-5;1-6-3-2-4-7(8)5-6/h2-9H,1H3;2-10H,1H3;2-5,12H,6-9H2,1H3;4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;2-5H,1H3;3-6H,1-2H3;2*3-6H,1-2H3;2-4H,1H3;2-5H,1H3
InChIKeyUJJXXIGRJCLDSU-UHFFFAOYSA-N
XLogP28.20
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001575.10
LogP ≤ 528.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1,3-difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-4-phenylbenzene;1-(4-methylphenyl)piperazine;2-(4-methylphenyl)thieno[3,2-c]pyridine;1-methyl-3-(trifluoromethoxy)benzene;1,3-xylene;1,4-xylene with MolForge

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Related Compounds

7-(2-Fluorophenoxy)-2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridine
CID 91322305
7-(2-Fluorophenoxy)-2-(4-piperazin-1-ylphenyl)thieno[3,2-b]pyridine
CID 141137484
N-[[3-[7-(2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine
CID 173004528
N,N-bis(4-methoxyphenyl)-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]thiophen-2-yl]aniline
CID 101806445
N,N-bis(4-methoxyphenyl)-3,5-dimethyl-4-[5-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]thiophen-2-yl]aniline
CID 119057292
7-[3-Tert-butyl-5-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenoxy]phenyl]-2-(4-tert-butylphenyl)-4-(trifluoromethyl)thieno[2,3-c]pyridine
CID 177073439
ethane;2-(5-phenylmethoxy-3-pyridinyl)-N-(4-phenylphenyl)thieno[2,3-c]pyridin-4-amine
CID 143138154
4-[5-[2-(3-ethoxyphenyl)-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]-N,N-diphenylaniline
CID 101555348
4-[5-[2-(3-ethoxyphenyl)-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 101555349
N,N-bis(4-hexoxyphenyl)-4-[5-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)thiophen-2-yl]aniline
CID 101556239
4-[5-[2-(3-methoxyphenyl)-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]-N,N-diphenylaniline
CID 101806446
N-[4-[5-[2-(3-methoxyphenyl)-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 101806447

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-4-phenylbenzene;1-(4-methylphenyl)piperazine;2-(4-methylphenyl)thieno[3,2-c]pyridine;1-methyl-3-(trifluoromethoxy)benzene;1,3-xylene;1,4-xylene?
The IUPAC name of 1,3-difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-4-phenylbenzene;1-(4-methylphenyl)piperazine;2-(4-methylphenyl)thieno[3,2-c]pyridine;1-methyl-3-(trifluoromethoxy)benzene;1,3-xylene;1,4-xylene (CID 161108579) is 1,3-difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-4-phenylbenzene;1-(4-methylphenyl)piperazine;2-(4-methylphenyl)thieno[3,2-c]pyridine;1-methyl-3-(trifluoromethoxy)benzene;1,3-xylene;1,4-xylene.
What is the SMILES notation for 1,3-difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-4-phenylbenzene;1-(4-methylphenyl)piperazine;2-(4-methylphenyl)thieno[3,2-c]pyridine;1-methyl-3-(trifluoromethoxy)benzene;1,3-xylene;1,4-xylene?
The canonical SMILES for 1,3-difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-4-phenylbenzene;1-(4-methylphenyl)piperazine;2-(4-methylphenyl)thieno[3,2-c]pyridine;1-methyl-3-(trifluoromethoxy)benzene;1,3-xylene;1,4-xylene is CCOc1cccc(C)c1.CCc1ccc(C)cc1.COc1cccc(C)c1.Cc1cc(F)cc(F)c1.Cc1ccc(-c2cc3cnccc3s2)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C)cc1.Cc1ccc(N2CCNCC2)cc1.Cc1cccc(C)c1.Cc1cccc(F)c1.Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1,3-difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-4-phenylbenzene;1-(4-methylphenyl)piperazine;2-(4-methylphenyl)thieno[3,2-c]pyridine;1-methyl-3-(trifluoromethoxy)benzene;1,3-xylene;1,4-xylene?
The InChIKey is UJJXXIGRJCLDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS.C13H12.C11H16N2.C9H12O.C9H12.C8H7F3O.C8H10O.2C8H10.C7H6F2.C7H7F/c1-10-2-4-11(5-3-10)14-8-12-9-15-7-6-13(12)16-14;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;1-3-10-9-6-4-5-8(2)7-9;1-3-9-6-4-8(2)5-7-9;1-6-3-2-4-7(5-6)12-8(9,10)11;1-7-4-3-5-8(6-7)9-2;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-5-2-6(8)4-7(9)3-5;1-6-3-2-4-7(8)5-6/h2-9H,1H3;2-10H,1H3;2-5,12H,6-9H2,1H3;4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;2-5H,1H3;3-6H,1-2H3;2*3-6H,1-2H3;2-4H,1H3;2-5H,1H3.
What are the key properties of 1,3-difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-4-phenylbenzene;1-(4-methylphenyl)piperazine;2-(4-methylphenyl)thieno[3,2-c]pyridine;1-methyl-3-(trifluoromethoxy)benzene;1,3-xylene;1,4-xylene?
1,3-difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-4-phenylbenzene;1-(4-methylphenyl)piperazine;2-(4-methylphenyl)thieno[3,2-c]pyridine;1-methyl-3-(trifluoromethoxy)benzene;1,3-xylene;1,4-xylene has a molecular weight of 1575.10 g/mol, XLogP of 28.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-4-phenylbenzene;1-(4-methylphenyl)piperazine;2-(4-methylphenyl)thieno[3,2-c]pyridine;1-methyl-3-(trifluoromethoxy)benzene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 161108579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).