3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile

C15H12ClFN2O — CID 102814882

IUPAC3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(F)cc(C#N)c1
InChIInChI=1S/C15H12ClFN2O/c1-9-3-14(15(20-2)7-13(9)16)19-12-5-10(8-18)4-11(17)6-12/h3-7,19H,1-2H3
InChIKeyGDXYOQSWUCVOMQ-UHFFFAOYSA-N
MW290.73 g/mol
LogP4.41
Rot. Bonds3

About 3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile

3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile (PubChem CID 102814882) has the molecular formula C15H12ClFN2O and a molecular weight of 290.73 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile
PubChem CID102814882
Molecular FormulaC15H12ClFN2O
Molecular Weight290.73 g/mol
Exact Mass290.06
IUPAC Name3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(F)cc(C#N)c1
InChIInChI=1S/C15H12ClFN2O/c1-9-3-14(15(20-2)7-13(9)16)19-12-5-10(8-18)4-11(17)6-12/h3-7,19H,1-2H3
InChIKeyGDXYOQSWUCVOMQ-UHFFFAOYSA-N
XLogP4.41
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-2-methoxy-5-methylanilino)benzonitrile
CID 28550578
2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile
CID 107106284
4-(4-chloro-2-methoxy-5-methylanilino)-N-(3-cyanophenyl)pyridine-2-carboxamide
CID 109222674
2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760975
4-chloro-N-[(3,5-difluorophenyl)methyl]-2-methoxy-5-methylaniline
CID 105402906
3-(4-chloroanilino)-5-fluorobenzonitrile
CID 102815066
2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 60639264
3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile
CID 107790852
3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 43082744
3-fluoro-5-(2-methylsulfanylanilino)benzonitrile
CID 107644883
5-chloro-1-N-(4-chloro-2-methoxy-5-methylphenyl)-6-fluorobenzene-1,2,4-triamine
CID 103552563
2-(5-chloro-2,4-dimethoxyanilino)-6-methylpyridine-4-carbonitrile
CID 114765705

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile?
The IUPAC name of 3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile (CID 102814882) is 3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile?
The canonical SMILES for 3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile is COc1cc(Cl)c(C)cc1Nc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile?
The InChIKey is GDXYOQSWUCVOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O/c1-9-3-14(15(20-2)7-13(9)16)19-12-5-10(8-18)4-11(17)6-12/h3-7,19H,1-2H3.
What are the key properties of 3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile?
3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile has a molecular weight of 290.73 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile is sourced from PubChem (CID 102814882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).