2-chloro-6,6,6-trifluoro-2-methylhexanenitrile

C7H9ClF3N — CID 116536084

IUPAC2-chloro-6,6,6-trifluoro-2-methylhexanenitrile
SMILESCC(Cl)(C#N)CCCC(F)(F)F
InChIInChI=1S/C7H9ClF3N/c1-6(8,5-12)3-2-4-7(9,10)11/h2-4H2,1H3
InChIKeyOGFSAHXVBHDSGD-UHFFFAOYSA-N
MW199.60 g/mol
LogP3.24
Rot. Bonds3

About 2-chloro-6,6,6-trifluoro-2-methylhexanenitrile

2-chloro-6,6,6-trifluoro-2-methylhexanenitrile (PubChem CID 116536084) has the molecular formula C7H9ClF3N and a molecular weight of 199.60 g/mol. Its IUPAC name is 2-chloro-6,6,6-trifluoro-2-methylhexanenitrile.

Molecular Properties

Compound Name2-chloro-6,6,6-trifluoro-2-methylhexanenitrile
PubChem CID116536084
Molecular FormulaC7H9ClF3N
Molecular Weight199.60 g/mol
Exact Mass199.04
IUPAC Name2-chloro-6,6,6-trifluoro-2-methylhexanenitrile
SMILESCC(Cl)(C#N)CCCC(F)(F)F
InChIInChI=1S/C7H9ClF3N/c1-6(8,5-12)3-2-4-7(9,10)11/h2-4H2,1H3
InChIKeyOGFSAHXVBHDSGD-UHFFFAOYSA-N
XLogP3.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.60
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6,6,6-trifluoro-2-methylhexanenitrile
CID 116536085
7,7,7-trifluoro-3-hydroxy-2,2,3-trimethylheptanenitrile
CID 116536353
2-(ethylamino)-6,6,6-trifluoro-2-methylhexanenitrile
CID 116535435
6,6,6-trifluoro-2-methyl-2-(propan-2-ylamino)hexanenitrile
CID 116535437
2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile
CID 116536357
6,6,6-trifluoro-2-methyl-2-(prop-2-ynylamino)hexanenitrile
CID 116535500
2-chloro-6,6,6-trifluoro-2-(4-methyliminocyclohexyl)hexanenitrile
CID 58329751
6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile
CID 103376454
2,2-dichloro-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
CID 141474365
2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile
CID 82789516
1,1,1,6,6,6-hexafluoro-2-methylhexan-2-ol
CID 116535920
1,1,1-trifluoro-20,20-dimethylhenicosane
CID 152547440

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6,6,6-trifluoro-2-methylhexanenitrile?
The IUPAC name of 2-chloro-6,6,6-trifluoro-2-methylhexanenitrile (CID 116536084) is 2-chloro-6,6,6-trifluoro-2-methylhexanenitrile.
What is the SMILES notation for 2-chloro-6,6,6-trifluoro-2-methylhexanenitrile?
The canonical SMILES for 2-chloro-6,6,6-trifluoro-2-methylhexanenitrile is CC(Cl)(C#N)CCCC(F)(F)F.
What is the InChIKey of 2-chloro-6,6,6-trifluoro-2-methylhexanenitrile?
The InChIKey is OGFSAHXVBHDSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3N/c1-6(8,5-12)3-2-4-7(9,10)11/h2-4H2,1H3.
What are the key properties of 2-chloro-6,6,6-trifluoro-2-methylhexanenitrile?
2-chloro-6,6,6-trifluoro-2-methylhexanenitrile has a molecular weight of 199.60 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6,6,6-trifluoro-2-methylhexanenitrile is sourced from PubChem (CID 116536084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).