1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone

C13H16F2N2O — CID 124517329

IUPAC1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
SMILESNC[C@@H]1CCN(C(=O)Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H16F2N2O/c14-11-2-1-9(5-12(11)15)6-13(18)17-4-3-10(7-16)8-17/h1-2,5,10H,3-4,6-8,16H2/t10-/m0/s1
InChIKeyJRDCQEUGNIRSEV-JTQLQIEISA-N
MW254.28 g/mol
LogP1.31
Rot. Bonds3

About 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone

1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone (PubChem CID 124517329) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
PubChem CID124517329
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
SMILESNC[C@@H]1CCN(C(=O)Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H16F2N2O/c14-11-2-1-9(5-12(11)15)6-13(18)17-4-3-10(7-16)8-17/h1-2,5,10H,3-4,6-8,16H2/t10-/m0/s1
InChIKeyJRDCQEUGNIRSEV-JTQLQIEISA-N
XLogP1.31
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)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-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 55146937
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 95365649
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 119486056
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
CID 119486055
3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124701583
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 124611116
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119483951
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517338
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
1-(3-aminopiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)ethanone
CID 115277195

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone (CID 124517329) is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone is NC[C@@H]1CCN(C(=O)Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The InChIKey is JRDCQEUGNIRSEV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16F2N2O/c14-11-2-1-9(5-12(11)15)6-13(18)17-4-3-10(7-16)8-17/h1-2,5,10H,3-4,6-8,16H2/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone has a molecular weight of 254.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 124517329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).