4-(bromomethyl)-N-(3-fluoro-4-pyridinyl)benzamide

C13H10BrFN2O — CID 107594820

IUPAC4-(bromomethyl)-N-(3-fluoro-4-pyridinyl)benzamide
SMILESO=C(Nc1ccncc1F)c1ccc(CBr)cc1
InChIInChI=1S/C13H10BrFN2O/c14-7-9-1-3-10(4-2-9)13(18)17-12-5-6-16-8-11(12)15/h1-6,8H,7H2,(H,16,17,18)
InChIKeyYHWYGCXRORWDOO-UHFFFAOYSA-N
MW309.14 g/mol
LogP3.37
Rot. Bonds3

About 4-(bromomethyl)-N-(3-fluoro-4-pyridinyl)benzamide

4-(bromomethyl)-N-(3-fluoro-4-pyridinyl)benzamide (PubChem CID 107594820) has the molecular formula C13H10BrFN2O and a molecular weight of 309.14 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(3-fluoro-4-pyridinyl)benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(3-fluoro-4-pyridinyl)benzamide
PubChem CID107594820
Molecular FormulaC13H10BrFN2O
Molecular Weight309.14 g/mol
Exact Mass308.00
IUPAC Name4-(bromomethyl)-N-(3-fluoro-4-pyridinyl)benzamide
SMILESO=C(Nc1ccncc1F)c1ccc(CBr)cc1
InChIInChI=1S/C13H10BrFN2O/c14-7-9-1-3-10(4-2-9)13(18)17-12-5-6-16-8-11(12)15/h1-6,8H,7H2,(H,16,17,18)
InChIKeyYHWYGCXRORWDOO-UHFFFAOYSA-N
XLogP3.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-(3-fluoro-4-pyridinyl)pyridine-3-carboxamide
CID 103874439
4-bromo-3-fluoro-N-(3-fluoro-4-pyridinyl)benzamide
CID 103871197
4-(bromomethyl)-N-(2,3,4-trifluorophenyl)benzamide
CID 102850799
N-(3-fluoro-4-pyridinyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 107595297
N-(3-fluoro-4-pyridinyl)-4-(methylamino)pyridine-3-carboxamide
CID 107595502
2,6-dichloro-N-(3-fluoro-4-pyridinyl)pyridine-4-carboxamide
CID 113342448
N-(3-amino-4-pyridinyl)-4-ethylbenzamide
CID 63062261
3-[[4-(bromomethyl)benzoyl]amino]-4-fluorobenzamide
CID 102851126
3-bromo-5-chloro-N-(3-fluoro-4-pyridinyl)benzamide
CID 113343068
N-(3-amino-4-pyridinyl)-4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]benzamide
CID 44594972
2-amino-N-(3-fluoro-4-pyridinyl)benzamide
CID 107594598
N-(3-fluoro-4-pyridinyl)-3-hydroxy-4-methoxybenzamide
CID 103874413

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(3-fluoro-4-pyridinyl)benzamide?
The IUPAC name of 4-(bromomethyl)-N-(3-fluoro-4-pyridinyl)benzamide (CID 107594820) is 4-(bromomethyl)-N-(3-fluoro-4-pyridinyl)benzamide.
What is the SMILES notation for 4-(bromomethyl)-N-(3-fluoro-4-pyridinyl)benzamide?
The canonical SMILES for 4-(bromomethyl)-N-(3-fluoro-4-pyridinyl)benzamide is O=C(Nc1ccncc1F)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(3-fluoro-4-pyridinyl)benzamide?
The InChIKey is YHWYGCXRORWDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O/c14-7-9-1-3-10(4-2-9)13(18)17-12-5-6-16-8-11(12)15/h1-6,8H,7H2,(H,16,17,18).
What are the key properties of 4-(bromomethyl)-N-(3-fluoro-4-pyridinyl)benzamide?
4-(bromomethyl)-N-(3-fluoro-4-pyridinyl)benzamide has a molecular weight of 309.14 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(3-fluoro-4-pyridinyl)benzamide is sourced from PubChem (CID 107594820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).