2-bromo-N-(3-fluoro-4-pyridinyl)-3-methylbutanamide

C10H12BrFN2O — CID 107594812

IUPAC2-bromo-N-(3-fluoro-4-pyridinyl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1ccncc1F
InChIInChI=1S/C10H12BrFN2O/c1-6(2)9(11)10(15)14-8-3-4-13-5-7(8)12/h3-6,9H,1-2H3,(H,13,14,15)
InChIKeyCXCXAVQGPUCACG-UHFFFAOYSA-N
MW275.12 g/mol
LogP2.58
Rot. Bonds3

About 2-bromo-N-(3-fluoro-4-pyridinyl)-3-methylbutanamide

2-bromo-N-(3-fluoro-4-pyridinyl)-3-methylbutanamide (PubChem CID 107594812) has the molecular formula C10H12BrFN2O and a molecular weight of 275.12 g/mol. Its IUPAC name is 2-bromo-N-(3-fluoro-4-pyridinyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(3-fluoro-4-pyridinyl)-3-methylbutanamide
PubChem CID107594812
Molecular FormulaC10H12BrFN2O
Molecular Weight275.12 g/mol
Exact Mass274.01
IUPAC Name2-bromo-N-(3-fluoro-4-pyridinyl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1ccncc1F
InChIInChI=1S/C10H12BrFN2O/c1-6(2)9(11)10(15)14-8-3-4-13-5-7(8)12/h3-6,9H,1-2H3,(H,13,14,15)
InChIKeyCXCXAVQGPUCACG-UHFFFAOYSA-N
XLogP2.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 52.58
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

2,2-difluoro-N-(3-fluoro-4-pyridinyl)acetamide
CID 107595585
3-amino-N-(3-fluoro-4-pyridinyl)-2-methyl-3-sulfanylidenepropanamide
CID 107595138
3-(ethylamino)-N-(3-fluoro-4-pyridinyl)-2-methylpropanamide
CID 107595018
(2R)-2-(3-fluorophenyl)-N-(3-fluoro-4-pyridinyl)propanamide
CID 124569903
2-amino-N-(3-fluoro-4-pyridinyl)-3-methoxypropanamide
CID 107594933
(2S)-N-(3-fluoro-4-pyridinyl)-2-methoxy-2-phenylacetamide
CID 124574279
1-(3-fluoro-4-pyridinyl)-3-(3-hydroxybutyl)urea
CID 75522495
2-chloro-N-(3-fluoro-4-pyridinyl)-2-phenylacetamide
CID 107594821
(2S)-2-(3-chlorophenoxy)-N-(3-fluoro-4-pyridinyl)propanamide
CID 124574267
1-(3-fluoro-4-pyridinyl)-3-(1-methylcyclobutyl)urea
CID 75506441
N-(3-fluoro-4-pyridinyl)-4-(methylamino)pyridine-3-carboxamide
CID 107595502
N-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide
CID 43347135

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-fluoro-4-pyridinyl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(3-fluoro-4-pyridinyl)-3-methylbutanamide (CID 107594812) is 2-bromo-N-(3-fluoro-4-pyridinyl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(3-fluoro-4-pyridinyl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(3-fluoro-4-pyridinyl)-3-methylbutanamide is CC(C)C(Br)C(=O)Nc1ccncc1F.
What is the InChIKey of 2-bromo-N-(3-fluoro-4-pyridinyl)-3-methylbutanamide?
The InChIKey is CXCXAVQGPUCACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2O/c1-6(2)9(11)10(15)14-8-3-4-13-5-7(8)12/h3-6,9H,1-2H3,(H,13,14,15).
What are the key properties of 2-bromo-N-(3-fluoro-4-pyridinyl)-3-methylbutanamide?
2-bromo-N-(3-fluoro-4-pyridinyl)-3-methylbutanamide has a molecular weight of 275.12 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-fluoro-4-pyridinyl)-3-methylbutanamide is sourced from PubChem (CID 107594812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).