4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile

C15H11F3N2O — CID 155452838

IUPAC4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile
SMILESCc1cc(F)ccc1Nc1cc(OC(F)F)ccc1C#N
InChIInChI=1S/C15H11F3N2O/c1-9-6-11(16)3-5-13(9)20-14-7-12(21-15(17)18)4-2-10(14)8-19/h2-7,15,20H,1H3
InChIKeyDCIGNVKNCDXDDT-UHFFFAOYSA-N
MW292.26 g/mol
LogP4.35
Rot. Bonds4

About 4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile

4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile (PubChem CID 155452838) has the molecular formula C15H11F3N2O and a molecular weight of 292.26 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile
PubChem CID155452838
Molecular FormulaC15H11F3N2O
Molecular Weight292.26 g/mol
Exact Mass292.08
IUPAC Name4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile
SMILESCc1cc(F)ccc1Nc1cc(OC(F)F)ccc1C#N
InChIInChI=1S/C15H11F3N2O/c1-9-6-11(16)3-5-13(9)20-14-7-12(21-15(17)18)4-2-10(14)8-19/h2-7,15,20H,1H3
InChIKeyDCIGNVKNCDXDDT-UHFFFAOYSA-N
XLogP4.35
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-cyano-4-fluoroanilino)-4-methoxybenzonitrile
CID 82016657
3-(difluoromethoxy)-N-(4-fluoro-2-methylphenyl)benzamide
CID 844019
2-(4-methoxy-2-methylanilino)-4-methylbenzonitrile
CID 62870994
4-[4-(difluoromethoxy)anilino]-2,3-difluorobenzonitrile
CID 107933329
2-(4-amino-2-methylanilino)-5-fluorobenzonitrile
CID 82014840
4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid
CID 82015745
methyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate
CID 155452530
2-(difluoromethoxy)-4-fluorobenzonitrile
CID 59295388
2-(2-bromo-4-fluoroanilino)-4-methylbenzonitrile
CID 63510593
5-fluoro-2-(5-fluoro-2-methylanilino)benzonitrile
CID 63667159
2-(2,5-difluoroanilino)-4-methylbenzonitrile
CID 62303625
3-[4-(difluoromethoxy)phenyl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 86922885

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile?
The IUPAC name of 4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile (CID 155452838) is 4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile.
What is the SMILES notation for 4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile?
The canonical SMILES for 4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile is Cc1cc(F)ccc1Nc1cc(OC(F)F)ccc1C#N.
What is the InChIKey of 4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile?
The InChIKey is DCIGNVKNCDXDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O/c1-9-6-11(16)3-5-13(9)20-14-7-12(21-15(17)18)4-2-10(14)8-19/h2-7,15,20H,1H3.
What are the key properties of 4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile?
4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile has a molecular weight of 292.26 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile is sourced from PubChem (CID 155452838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).