(4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one

C13H12F2O — CID 950685

IUPAC(4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one
SMILESCC1=C[C@@H](c2ccc(F)cc2F)CCC1=O
InChIInChI=1S/C13H12F2O/c1-8-6-9(2-5-13(8)16)11-4-3-10(14)7-12(11)15/h3-4,6-7,9H,2,5H2,1H3/t9-/m0/s1
InChIKeyISBSPZZMLDCRCS-VIFPVBQESA-N
MW222.23 g/mol
LogP3.36
Rot. Bonds1

About (4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one

(4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one (PubChem CID 950685) has the molecular formula C13H12F2O and a molecular weight of 222.23 g/mol. Its IUPAC name is (4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one
PubChem CID950685
Molecular FormulaC13H12F2O
Molecular Weight222.23 g/mol
Exact Mass222.09
IUPAC Name(4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one
SMILESCC1=C[C@@H](c2ccc(F)cc2F)CCC1=O
InChIInChI=1S/C13H12F2O/c1-8-6-9(2-5-13(8)16)11-4-3-10(14)7-12(11)15/h3-4,6-7,9H,2,5H2,1H3/t9-/m0/s1
InChIKeyISBSPZZMLDCRCS-VIFPVBQESA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one (CID 950685) is (4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one is CC1=C[C@@H](c2ccc(F)cc2F)CCC1=O.
What is the InChIKey of (4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one?
The InChIKey is ISBSPZZMLDCRCS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12F2O/c1-8-6-9(2-5-13(8)16)11-4-3-10(14)7-12(11)15/h3-4,6-7,9H,2,5H2,1H3/t9-/m0/s1.
What are the key properties of (4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one?
(4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one has a molecular weight of 222.23 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 950685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).