6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile

C14H17BrF2N2 — CID 106709680

IUPAC6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCNc1cc(Br)c(F)cc1F
InChIInChI=1S/C14H17BrF2N2/c1-14(2,9-18)5-3-4-6-19-13-7-10(15)11(16)8-12(13)17/h7-8,19H,3-6H2,1-2H3
InChIKeyXOPCFPBJUFIDPE-UHFFFAOYSA-N
MW331.20 g/mol
LogP4.86
Rot. Bonds6

About 6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile

6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile (PubChem CID 106709680) has the molecular formula C14H17BrF2N2 and a molecular weight of 331.20 g/mol. Its IUPAC name is 6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile
PubChem CID106709680
Molecular FormulaC14H17BrF2N2
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCNc1cc(Br)c(F)cc1F
InChIInChI=1S/C14H17BrF2N2/c1-14(2,9-18)5-3-4-6-19-13-7-10(15)11(16)8-12(13)17/h7-8,19H,3-6H2,1-2H3
InChIKeyXOPCFPBJUFIDPE-UHFFFAOYSA-N
XLogP4.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.86
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_1', 'substructure': 'N/A'}

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Related Compounds

6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile
CID 106709326
6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106708998
5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline
CID 102853522
5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile
CID 65253982
6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
CID 107573877
4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline
CID 107609345
6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
CID 106709544
6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile
CID 106710547
5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile
CID 103579712
6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile
CID 106709354
3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile
CID 107807876
6-(2-ethylanilino)-2,2-dimethylhexanenitrile
CID 106709014

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile (CID 106709680) is 6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCNc1cc(Br)c(F)cc1F.
What is the InChIKey of 6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile?
The InChIKey is XOPCFPBJUFIDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2N2/c1-14(2,9-18)5-3-4-6-19-13-7-10(15)11(16)8-12(13)17/h7-8,19H,3-6H2,1-2H3.
What are the key properties of 6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile?
6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile has a molecular weight of 331.20 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).