(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]cyclohexan-1-one

C13H12ClF3O — CID 171575912

IUPAC(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3O/c14-11-7-8(13(15,16)17)5-6-9(11)10-3-1-2-4-12(10)18/h5-7,10H,1-4H2/t10-/m1/s1
InChIKeyWLYVNDGCZSSTCO-SNVBAGLBSA-N
MW276.69 g/mol
LogP4.59
Rot. Bonds1

About (2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]cyclohexan-1-one

(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]cyclohexan-1-one (PubChem CID 171575912) has the molecular formula C13H12ClF3O and a molecular weight of 276.69 g/mol. Its IUPAC name is (2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]cyclohexan-1-one
PubChem CID171575912
Molecular FormulaC13H12ClF3O
Molecular Weight276.69 g/mol
Exact Mass276.05
IUPAC Name(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3O/c14-11-7-8(13(15,16)17)5-6-9(11)10-3-1-2-4-12(10)18/h5-7,10H,1-4H2/t10-/m1/s1
InChIKeyWLYVNDGCZSSTCO-SNVBAGLBSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]cyclohexan-1-one (CID 171575912) is (2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]cyclohexan-1-one is O=C1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of (2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The InChIKey is WLYVNDGCZSSTCO-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H12ClF3O/c14-11-7-8(13(15,16)17)5-6-9(11)10-3-1-2-4-12(10)18/h5-7,10H,1-4H2/t10-/m1/s1.
What are the key properties of (2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]cyclohexan-1-one?
(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]cyclohexan-1-one has a molecular weight of 276.69 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 171575912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).