2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone

C13H12ClF4NO — CID 107890031

IUPAC2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(F)c1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H12ClF4NO/c14-9-2-1-8(5-10(9)15)6-11(20)12(13(16,17)18)3-4-19-7-12/h1-2,5,19H,3-4,6-7H2
InChIKeyGVRHUTUUFBAIAB-UHFFFAOYSA-N
MW309.69 g/mol
LogP3.13
Rot. Bonds3

About 2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone

2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone (PubChem CID 107890031) has the molecular formula C13H12ClF4NO and a molecular weight of 309.69 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
PubChem CID107890031
Molecular FormulaC13H12ClF4NO
Molecular Weight309.69 g/mol
Exact Mass309.05
IUPAC Name2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(F)c1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H12ClF4NO/c14-9-2-1-8(5-10(9)15)6-11(20)12(13(16,17)18)3-4-19-7-12/h1-2,5,19H,3-4,6-7H2
InChIKeyGVRHUTUUFBAIAB-UHFFFAOYSA-N
XLogP3.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.69
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone 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

2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 116572905
2-(2,3-dichlorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 107311355
2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 116572798
2-(4-chloro-3-fluorophenyl)-1-(1-hydroxycycloheptyl)ethanone
CID 114012649
2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 116572808
N-(2,6-dichloro-4-fluorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 83078951
2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone
CID 107884128
2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone
CID 116569863
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
CID 116572753
1-(4-chloro-3-fluorophenyl)-3,3-difluorobutan-2-one
CID 130985316
(3R)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 51647572
3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 63719915

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone (CID 107890031) is 2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone is O=C(Cc1ccc(Cl)c(F)c1)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The InChIKey is GVRHUTUUFBAIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF4NO/c14-9-2-1-8(5-10(9)15)6-11(20)12(13(16,17)18)3-4-19-7-12/h1-2,5,19H,3-4,6-7H2.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone has a molecular weight of 309.69 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 107890031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).