2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile

C15H13FN2O — CID 81299578

IUPAC2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(Nc2ccc(C)c(F)c2)c1
InChIInChI=1S/C15H13FN2O/c1-10-3-5-12(7-14(10)16)18-15-8-13(19-2)6-4-11(15)9-17/h3-8,18H,1-2H3
InChIKeyHHTGSSSOLCVYEP-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.76
Rot. Bonds3

About 2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile

2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile (PubChem CID 81299578) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile
PubChem CID81299578
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(Nc2ccc(C)c(F)c2)c1
InChIInChI=1S/C15H13FN2O/c1-10-3-5-12(7-14(10)16)18-15-8-13(19-2)6-4-11(15)9-17/h3-8,18H,1-2H3
InChIKeyHHTGSSSOLCVYEP-UHFFFAOYSA-N
XLogP3.76
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-difluoroanilino)-4-methoxybenzonitrile
CID 81300164
4-methoxy-2-[4-(trifluoromethyl)anilino]benzonitrile
CID 81296556
4-methoxy-2-(2,4,6-trifluoroanilino)benzonitrile
CID 81306553
2-(3-chloro-4-methoxyanilino)-4-methoxybenzonitrile
CID 81299476
4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile
CID 81282666
2-[3-(2-aminoethoxy)anilino]-4-methoxybenzonitrile
CID 81298754
2-(2-cyano-4-fluoroanilino)-4-methoxybenzonitrile
CID 82016657
5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile
CID 63512248
4-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114901444
2-(3-ethynylanilino)-4-methoxybenzonitrile
CID 81299122
4-(2,5-dimethylanilino)-2-fluorobenzonitrile
CID 115367051
2-(4-methoxy-2-methylanilino)-4-methylbenzonitrile
CID 62870994

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile?
The IUPAC name of 2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile (CID 81299578) is 2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile?
The canonical SMILES for 2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile is COc1ccc(C#N)c(Nc2ccc(C)c(F)c2)c1.
What is the InChIKey of 2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile?
The InChIKey is HHTGSSSOLCVYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-10-3-5-12(7-14(10)16)18-15-8-13(19-2)6-4-11(15)9-17/h3-8,18H,1-2H3.
What are the key properties of 2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile?
2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile has a molecular weight of 256.28 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile is sourced from PubChem (CID 81299578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).