(4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylcyclopent-2-en-1-one

C14H13FO2 — CID 101184274

IUPAC(4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylcyclopent-2-en-1-one
SMILESCC1=CC(=O)C[C@H]1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H13FO2/c1-9-6-13(16)7-11(9)8-14(17)10-2-4-12(15)5-3-10/h2-6,11H,7-8H2,1H3/t11-/m0/s1
InChIKeyHAALGXOGHHOFIQ-NSHDSACASA-N
MW232.25 g/mol
LogP2.93
Rot. Bonds3

About (4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylcyclopent-2-en-1-one

(4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylcyclopent-2-en-1-one (PubChem CID 101184274) has the molecular formula C14H13FO2 and a molecular weight of 232.25 g/mol. Its IUPAC name is (4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylcyclopent-2-en-1-one
PubChem CID101184274
Molecular FormulaC14H13FO2
Molecular Weight232.25 g/mol
Exact Mass232.09
IUPAC Name(4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylcyclopent-2-en-1-one
SMILESCC1=CC(=O)C[C@H]1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H13FO2/c1-9-6-13(16)7-11(9)8-14(17)10-2-4-12(15)5-3-10/h2-6,11H,7-8H2,1H3/t11-/m0/s1
InChIKeyHAALGXOGHHOFIQ-NSHDSACASA-N
XLogP2.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylcyclopent-2-en-1-one?
The IUPAC name of (4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylcyclopent-2-en-1-one (CID 101184274) is (4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylcyclopent-2-en-1-one?
The canonical SMILES for (4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylcyclopent-2-en-1-one is CC1=CC(=O)C[C@H]1CC(=O)c1ccc(F)cc1.
What is the InChIKey of (4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylcyclopent-2-en-1-one?
The InChIKey is HAALGXOGHHOFIQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H13FO2/c1-9-6-13(16)7-11(9)8-14(17)10-2-4-12(15)5-3-10/h2-6,11H,7-8H2,1H3/t11-/m0/s1.
What are the key properties of (4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylcyclopent-2-en-1-one?
(4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylcyclopent-2-en-1-one has a molecular weight of 232.25 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 101184274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).