(3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C12H10ClF4NO — CID 70482571

IUPAC(3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1[C@H](F)[C@@H](CCl)CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10ClF4NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2/t7-,10+/m0/s1
InChIKeyOKIPVWOWWCJVQD-OIBJUYFYSA-N
MW295.66 g/mol
LogP3.25
Rot. Bonds2

About (3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

(3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 70482571) has the molecular formula C12H10ClF4NO and a molecular weight of 295.66 g/mol. Its IUPAC name is (3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID70482571
Molecular FormulaC12H10ClF4NO
Molecular Weight295.66 g/mol
Exact Mass295.04
IUPAC Name(3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1[C@H](F)[C@@H](CCl)CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10ClF4NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2/t7-,10+/m0/s1
InChIKeyOKIPVWOWWCJVQD-OIBJUYFYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.66
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 811359
(3R,4R)-4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 71351790
4-ethyl-1,3-bis[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 71341015
(1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 69151810
5-methyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 13284556
(9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534665
5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
CID 143901480
3-methyl-1-[3-(trifluoromethyl)phenyl]-4-(2,5,5-trimethyloxolan-2-yl)pyrrolidin-2-one
CID 142259073
1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 70692250
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009972

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 70482571) is (3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1[C@H](F)[C@@H](CCl)CN1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is OKIPVWOWWCJVQD-OIBJUYFYSA-N. The full InChI is InChI=1S/C12H10ClF4NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2/t7-,10+/m0/s1.
What are the key properties of (3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 295.66 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 70482571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).