(2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one

C12H12ClFO — CID 125477245

IUPAC(2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one
SMILESO=C1CCC[C@]1(CCl)c1ccc(F)cc1
InChIInChI=1S/C12H12ClFO/c13-8-12(7-1-2-11(12)15)9-3-5-10(14)6-4-9/h3-6H,1-2,7-8H2/t12-/m0/s1
InChIKeyGEQLOGHWPKZTAW-LBPRGKRZSA-N
MW226.68 g/mol
LogP3.06
Rot. Bonds2

About (2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one

(2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one (PubChem CID 125477245) has the molecular formula C12H12ClFO and a molecular weight of 226.68 g/mol. Its IUPAC name is (2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one
PubChem CID125477245
Molecular FormulaC12H12ClFO
Molecular Weight226.68 g/mol
Exact Mass226.06
IUPAC Name(2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one
SMILESO=C1CCC[C@]1(CCl)c1ccc(F)cc1
InChIInChI=1S/C12H12ClFO/c13-8-12(7-1-2-11(12)15)9-3-5-10(14)6-4-9/h3-6H,1-2,7-8H2/t12-/m0/s1
InChIKeyGEQLOGHWPKZTAW-LBPRGKRZSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 53.06
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

(2S)-2-(chloromethyl)-2-phenylcyclopentan-1-one
CID 102230862
2-(4-fluorophenyl)-2-(phenylselanylmethyl)cyclopentan-1-one
CID 146161588
ethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate
CID 132511482
(2S)-2-[(E,2S)-2,4-diphenylbut-3-enyl]-2-(4-fluorophenyl)cyclopentan-1-one
CID 138981189
2-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)cyclopentan-1-one
CID 122215209
2-phenyl-2-(2,2,2-trifluoroethyl)cyclopentan-1-one
CID 122215213
(2R)-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one;hydrochloride
CID 172627580
2-(bromomethyl)-2-phenylcyclotridecan-1-one
CID 132609011
4,4-bis(4-fluorophenyl)cyclohexan-1-one
CID 21295671
(6R)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one
CID 57407556
(2R)-2-(azidomethyl)-2-phenylcyclopentan-1-one
CID 102230871
1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid
CID 118990070

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one?
The IUPAC name of (2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one (CID 125477245) is (2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one.
What is the SMILES notation for (2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one?
The canonical SMILES for (2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one is O=C1CCC[C@]1(CCl)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one?
The InChIKey is GEQLOGHWPKZTAW-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12ClFO/c13-8-12(7-1-2-11(12)15)9-3-5-10(14)6-4-9/h3-6H,1-2,7-8H2/t12-/m0/s1.
What are the key properties of (2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one?
(2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one has a molecular weight of 226.68 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(chloromethyl)-2-(4-fluorophenyl)cyclopentan-1-one is sourced from PubChem (CID 125477245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).