1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide

C12H14BrFN2O — CID 126842156

IUPAC1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(Cc2cccc(Br)c2F)C1
InChIInChI=1S/C12H14BrFN2O/c13-10-3-1-2-8(11(10)14)6-16-5-4-9(7-16)12(15)17/h1-3,9H,4-7H2,(H2,15,17)
InChIKeyHHKDCAGMHWKNAB-UHFFFAOYSA-N
MW301.16 g/mol
LogP1.90
Rot. Bonds3

About 1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide

1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 126842156) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is 1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID126842156
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(Cc2cccc(Br)c2F)C1
InChIInChI=1S/C12H14BrFN2O/c13-10-3-1-2-8(11(10)14)6-16-5-4-9(7-16)12(15)17/h1-3,9H,4-7H2,(H2,15,17)
InChIKeyHHKDCAGMHWKNAB-UHFFFAOYSA-N
XLogP1.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[2-(aminomethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 114081799
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823
(6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 124969991
1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904726
(3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide
CID 94162915
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 68537453
1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide
CID 107348066
1-[(3-ethoxy-2-hydroxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 103881491
(3S)-1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 26458106
1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-bromophenyl)methyl]piperazine
CID 171701593
(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119
1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 66770544

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide (CID 126842156) is 1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide is NC(=O)C1CCN(Cc2cccc(Br)c2F)C1.
What is the InChIKey of 1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is HHKDCAGMHWKNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c13-10-3-1-2-8(11(10)14)6-16-5-4-9(7-16)12(15)17/h1-3,9H,4-7H2,(H2,15,17).
What are the key properties of 1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide?
1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 301.16 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 126842156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).