(1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile

C8H9ClF3N — CID 97357216

IUPAC(1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CC[C@@H](C(F)(F)F)C[C@H]1Cl
InChIInChI=1S/C8H9ClF3N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h5-7H,1-3H2/t5-,6-,7-/m1/s1
InChIKeyUVFDVBJURDSNHV-FSDSQADBSA-N
MW211.61 g/mol
LogP3.10
Rot. Bonds

About (1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile

(1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile (PubChem CID 97357216) has the molecular formula C8H9ClF3N and a molecular weight of 211.61 g/mol. Its IUPAC name is (1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile
PubChem CID97357216
Molecular FormulaC8H9ClF3N
Molecular Weight211.61 g/mol
Exact Mass211.04
IUPAC Name(1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CC[C@@H](C(F)(F)F)C[C@H]1Cl
InChIInChI=1S/C8H9ClF3N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h5-7H,1-3H2/t5-,6-,7-/m1/s1
InChIKeyUVFDVBJURDSNHV-FSDSQADBSA-N
XLogP3.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.61
LogP ≤ 53.10
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

1-chloro-2-isothiocyanato-4-(trifluoromethyl)cyclohexane
CID 44558355
(2S)-2-amino-2-[4-(trifluoromethyl)cyclohexyl]acetonitrile
CID 166454783
4-tert-butyl-2-iodocyclohexane-1-carbonitrile
CID 14510688
2-amino-4-(trifluoromethyl)cyclohexan-1-ol
CID 117046480
2-chloro-4-(trifluoromethyl)piperidine
CID 42628809
4-ethyl-2-[3-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carbonitrile
CID 63362313
trans-(1R,3R)-3-(trifluoromethyl)cycloheptan-1-amine
CID 97297725
(1S)-2-(1,1-difluoroethyl)cyclopropane-1-carbonitrile
CID 138553534
cyclohexane-1,2,3,4-tetracarbonitrile
CID 87163155
2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride
CID 44558338
4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile
CID 64691840
2-fluoro-1-methyl-4-(trifluoromethyl)cyclohexane
CID 121477054

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The IUPAC name of (1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile (CID 97357216) is (1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for (1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for (1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile is N#C[C@H]1CC[C@@H](C(F)(F)F)C[C@H]1Cl.
What is the InChIKey of (1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The InChIKey is UVFDVBJURDSNHV-FSDSQADBSA-N. The full InChI is InChI=1S/C8H9ClF3N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h5-7H,1-3H2/t5-,6-,7-/m1/s1.
What are the key properties of (1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
(1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile has a molecular weight of 211.61 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 97357216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).