1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)ethanone

C14H12BrFN2O — CID 116601812

IUPAC1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)ethanone
SMILESNCc1cc(C(=O)Cc2cc(F)ccc2Br)ccn1
InChIInChI=1S/C14H12BrFN2O/c15-13-2-1-11(16)5-10(13)7-14(19)9-3-4-18-12(6-9)8-17/h1-6H,7-8,17H2
InChIKeyXPSQQNQBEABSBF-UHFFFAOYSA-N
MW323.17 g/mol
LogP2.87
Rot. Bonds4

About 1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)ethanone

1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)ethanone (PubChem CID 116601812) has the molecular formula C14H12BrFN2O and a molecular weight of 323.17 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)ethanone
PubChem CID116601812
Molecular FormulaC14H12BrFN2O
Molecular Weight323.17 g/mol
Exact Mass322.01
IUPAC Name1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)ethanone
SMILESNCc1cc(C(=O)Cc2cc(F)ccc2Br)ccn1
InChIInChI=1S/C14H12BrFN2O/c15-13-2-1-11(16)5-10(13)7-14(19)9-3-4-18-12(6-9)8-17/h1-6H,7-8,17H2
InChIKeyXPSQQNQBEABSBF-UHFFFAOYSA-N
XLogP2.87
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)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-[2-(aminomethyl)-4-pyridinyl]-2-(3,5-difluorophenyl)ethanone
CID 105412051
2-(2-bromo-5-fluorophenyl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 105090104
2-(2-bromo-5-fluorophenyl)-1-(4-methyl-2-pyridinyl)ethanone
CID 63840218
1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone
CID 114329547
1-[2-(aminomethyl)-4-pyridinyl]-2-quinolin-4-ylethanone
CID 116601824
1-(2-bromo-4-fluorophenyl)-2-(2-bromo-5-fluorophenyl)ethanone
CID 114968179
2-(aminomethyl)-N-[(2,4-difluorophenyl)methyl]pyridine-4-carboxamide
CID 114326448
2-(aminomethyl)-N-(2,5-difluorophenyl)pyridine-4-carboxamide
CID 114325502
1-[2-(aminomethyl)-4-pyridinyl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 116601831
2-(2-bromo-5-fluorophenyl)-1-(3-ethyl-2-pyridinyl)ethanone
CID 82730447
1-[2-(aminomethyl)-4-pyridinyl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 116601932
2-(aminomethyl)-N-(2,4-difluorophenyl)pyridine-4-carboxamide
CID 114325533

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)ethanone?
The IUPAC name of 1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)ethanone (CID 116601812) is 1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)ethanone is NCc1cc(C(=O)Cc2cc(F)ccc2Br)ccn1.
What is the InChIKey of 1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)ethanone?
The InChIKey is XPSQQNQBEABSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O/c15-13-2-1-11(16)5-10(13)7-14(19)9-3-4-18-12(6-9)8-17/h1-6H,7-8,17H2.
What are the key properties of 1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)ethanone?
1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)ethanone has a molecular weight of 323.17 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)ethanone is sourced from PubChem (CID 116601812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).