6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile

C14H18F2N2 — CID 106708998

IUPAC6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCNc1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2N2/c1-14(2,10-17)7-3-4-8-18-11-5-6-12(15)13(16)9-11/h5-6,9,18H,3-4,7-8H2,1-2H3
InChIKeyIJOBCOLVENNKFG-UHFFFAOYSA-N
MW252.31 g/mol
LogP4.10
Rot. Bonds6

About 6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile

6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile (PubChem CID 106708998) has the molecular formula C14H18F2N2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile
PubChem CID106708998
Molecular FormulaC14H18F2N2
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCNc1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2N2/c1-14(2,10-17)7-3-4-8-18-11-5-6-12(15)13(16)9-11/h5-6,9,18H,3-4,7-8H2,1-2H3
InChIKeyIJOBCOLVENNKFG-UHFFFAOYSA-N
XLogP4.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile
CID 106709326
6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
CID 107573877
5-(3-fluoroanilino)-2,2-dimethylpentanenitrile
CID 65256904
6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712606
6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106709680
4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65248990
N'-(3,4-difluorophenyl)butane-1,4-diamine
CID 83953114
2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
CID 65254563
5-anilino-2,2-dimethylpentanenitrile
CID 65256464
4-(4-chloroanilino)-2,2-dimethylbutanenitrile
CID 65249314
6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
CID 106709544
6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile
CID 106714649

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile (CID 106708998) is 6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCNc1ccc(F)c(F)c1.
What is the InChIKey of 6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile?
The InChIKey is IJOBCOLVENNKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2/c1-14(2,10-17)7-3-4-8-18-11-5-6-12(15)13(16)9-11/h5-6,9,18H,3-4,7-8H2,1-2H3.
What are the key properties of 6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile?
6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile has a molecular weight of 252.31 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106708998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).