(5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one

C13H10ClF3O — CID 6929561

IUPAC(5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
SMILESO=C1C=C(Cl)C[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H10ClF3O/c14-11-5-9(6-12(18)7-11)8-1-3-10(4-2-8)13(15,16)17/h1-4,7,9H,5-6H2/t9-/m0/s1
InChIKeyBDMVAJQYQRBVHD-VIFPVBQESA-N
MW274.67 g/mol
LogP4.27
Rot. Bonds1

About (5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one

(5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one (PubChem CID 6929561) has the molecular formula C13H10ClF3O and a molecular weight of 274.67 g/mol. Its IUPAC name is (5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
PubChem CID6929561
Molecular FormulaC13H10ClF3O
Molecular Weight274.67 g/mol
Exact Mass274.04
IUPAC Name(5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
SMILESO=C1C=C(Cl)C[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H10ClF3O/c14-11-5-9(6-12(18)7-11)8-1-3-10(4-2-8)13(15,16)17/h1-4,7,9H,5-6H2/t9-/m0/s1
InChIKeyBDMVAJQYQRBVHD-VIFPVBQESA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.67
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The IUPAC name of (5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one (CID 6929561) is (5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The canonical SMILES for (5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one is O=C1C=C(Cl)C[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The InChIKey is BDMVAJQYQRBVHD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H10ClF3O/c14-11-5-9(6-12(18)7-11)8-1-3-10(4-2-8)13(15,16)17/h1-4,7,9H,5-6H2/t9-/m0/s1.
What are the key properties of (5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
(5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one has a molecular weight of 274.67 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-chloro-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 6929561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).