1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone

C15H20ClFN2O — CID 97156859

IUPAC1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](CN(C)Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H20ClFN2O/c1-11(20)19-6-5-13(10-19)9-18(2)8-12-3-4-14(16)15(17)7-12/h3-4,7,13H,5-6,8-10H2,1-2H3/t13-/m0/s1
InChIKeyUYDUVFDVWWTGGZ-ZDUSSCGKSA-N
MW298.79 g/mol
LogP2.78
Rot. Bonds4

About 1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 97156859) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
PubChem CID97156859
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](CN(C)Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H20ClFN2O/c1-11(20)19-6-5-13(10-19)9-18(2)8-12-3-4-14(16)15(17)7-12/h3-4,7,13H,5-6,8-10H2,1-2H3/t13-/m0/s1
InChIKeyUYDUVFDVWWTGGZ-ZDUSSCGKSA-N
XLogP2.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-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

1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
CID 99823976
1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
CID 110009631
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 77083300
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1-piperidin-3-ylmethanamine
CID 104870292
N-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 91661432
1-[(3S)-3-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 96553174
N'-[(4-chloro-3-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62680595
tert-butyl (3R)-3-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167658
4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 63274047
cis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
CID 124778922
2-(3-fluorophenyl)-1-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 129401045
1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 109397413

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone (CID 97156859) is 1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@@H](CN(C)Cc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is UYDUVFDVWWTGGZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c1-11(20)19-6-5-13(10-19)9-18(2)8-12-3-4-14(16)15(17)7-12/h3-4,7,13H,5-6,8-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 298.79 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97156859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).