5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile

C14H17F3N2O — CID 115743231

IUPAC5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile
SMILESCC(C)(CCC#N)CNc1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C14H17F3N2O/c1-14(2,6-3-7-18)9-19-10-4-5-12(11(15)8-10)20-13(16)17/h4-5,8,13,19H,3,6,9H2,1-2H3
InChIKeyFVQKUIMSABRKMW-UHFFFAOYSA-N
MW286.30 g/mol
LogP4.17
Rot. Bonds7

About 5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile

5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile (PubChem CID 115743231) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile
PubChem CID115743231
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile
SMILESCC(C)(CCC#N)CNc1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C14H17F3N2O/c1-14(2,6-3-7-18)9-19-10-4-5-12(11(15)8-10)20-13(16)17/h4-5,8,13,19H,3,6,9H2,1-2H3
InChIKeyFVQKUIMSABRKMW-UHFFFAOYSA-N
XLogP4.17
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile
CID 115884218
4-(difluoromethoxy)-3-fluoro-N-propylaniline
CID 60942479
2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol
CID 81419805
4-(difluoromethoxy)-3-fluoro-N-octylaniline
CID 63449455
5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile
CID 113342585
4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline
CID 79708271
N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide
CID 115743549
4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline
CID 115743230
N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114842079
6-[4-(difluoromethoxy)-3-fluoroanilino]pyridine-2-carbonitrile
CID 133392141
4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline
CID 66415167
4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65248990

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile?
The IUPAC name of 5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile (CID 115743231) is 5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile is CC(C)(CCC#N)CNc1ccc(OC(F)F)c(F)c1.
What is the InChIKey of 5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile?
The InChIKey is FVQKUIMSABRKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-14(2,6-3-7-18)9-19-10-4-5-12(11(15)8-10)20-13(16)17/h4-5,8,13,19H,3,6,9H2,1-2H3.
What are the key properties of 5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile?
5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile has a molecular weight of 286.30 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile is sourced from PubChem (CID 115743231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).