2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile

C16H14ClFN2O — CID 103760975

IUPAC2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile
SMILESCOc1cc(Cl)c(C)cc1NCc1cc(F)ccc1C#N
InChIInChI=1S/C16H14ClFN2O/c1-10-5-15(16(21-2)7-14(10)17)20-9-12-6-13(18)4-3-11(12)8-19/h3-7,20H,9H2,1-2H3
InChIKeyVCLFJSIOVGXPMZ-UHFFFAOYSA-N
MW304.75 g/mol
LogP4.28
Rot. Bonds4

About 2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile

2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile (PubChem CID 103760975) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile
PubChem CID103760975
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile
SMILESCOc1cc(Cl)c(C)cc1NCc1cc(F)ccc1C#N
InChIInChI=1S/C16H14ClFN2O/c1-10-5-15(16(21-2)7-14(10)17)20-9-12-6-13(18)4-3-11(12)8-19/h3-7,20H,9H2,1-2H3
InChIKeyVCLFJSIOVGXPMZ-UHFFFAOYSA-N
XLogP4.28
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-methylaniline
CID 43312549
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methoxy-5-methylaniline
CID 63419053
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 104843704
2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile
CID 29277459
4-chloro-N-[(3,5-difluorophenyl)methyl]-2-methoxy-5-methylaniline
CID 105402906
2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline
CID 103944246
2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760980
2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 107904696
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile
CID 115675880
2-[(2,5-difluoroanilino)methyl]-4-fluorobenzonitrile
CID 103760986
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-2-methoxy-5-methylaniline
CID 63419097

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile (CID 103760975) is 2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile is COc1cc(Cl)c(C)cc1NCc1cc(F)ccc1C#N.
What is the InChIKey of 2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile?
The InChIKey is VCLFJSIOVGXPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c1-10-5-15(16(21-2)7-14(10)17)20-9-12-6-13(18)4-3-11(12)8-19/h3-7,20H,9H2,1-2H3.
What are the key properties of 2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile?
2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile has a molecular weight of 304.75 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103760975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).