6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile

C14H17Cl2FN2 — CID 107573877

IUPAC6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C14H17Cl2FN2/c1-14(2,9-18)5-3-4-6-19-10-7-11(15)13(17)12(16)8-10/h7-8,19H,3-6H2,1-2H3
InChIKeyOOEJTKZZTUHQRW-UHFFFAOYSA-N
MW303.21 g/mol
LogP5.26
Rot. Bonds6

About 6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile

6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile (PubChem CID 107573877) has the molecular formula C14H17Cl2FN2 and a molecular weight of 303.21 g/mol. Its IUPAC name is 6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
PubChem CID107573877
Molecular FormulaC14H17Cl2FN2
Molecular Weight303.21 g/mol
Exact Mass302.08
IUPAC Name6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C14H17Cl2FN2/c1-14(2,9-18)5-3-4-6-19-10-7-11(15)13(17)12(16)8-10/h7-8,19H,3-6H2,1-2H3
InChIKeyOOEJTKZZTUHQRW-UHFFFAOYSA-N
XLogP5.26
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.21
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
CID 106709544
2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile
CID 106709051
6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106708998
2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
CID 65254563
3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile
CID 107807876
5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile
CID 103579712
6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106709680
6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile
CID 106709326
5-(3-fluoroanilino)-2,2-dimethylpentanenitrile
CID 65256904
5-anilino-2,2-dimethylpentanenitrile
CID 65256464
2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile
CID 65257056
3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline
CID 107572836

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile (CID 107573877) is 6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCNc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile?
The InChIKey is OOEJTKZZTUHQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2FN2/c1-14(2,9-18)5-3-4-6-19-10-7-11(15)13(17)12(16)8-10/h7-8,19H,3-6H2,1-2H3.
What are the key properties of 6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile?
6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile has a molecular weight of 303.21 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 107573877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).