N-(2-bromo-4-methylpentyl)-5-(trifluoromethyl)pyridine-2-carboxamide

C13H16BrF3N2O — CID 107157596

IUPACN-(2-bromo-4-methylpentyl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)CC(Br)CNC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H16BrF3N2O/c1-8(2)5-10(14)7-19-12(20)11-4-3-9(6-18-11)13(15,16)17/h3-4,6,8,10H,5,7H2,1-2H3,(H,19,20)
InChIKeyUTTAXSJLIRNZNW-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.64
Rot. Bonds5

About N-(2-bromo-4-methylpentyl)-5-(trifluoromethyl)pyridine-2-carboxamide

N-(2-bromo-4-methylpentyl)-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 107157596) has the molecular formula C13H16BrF3N2O and a molecular weight of 353.18 g/mol. Its IUPAC name is N-(2-bromo-4-methylpentyl)-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylpentyl)-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID107157596
Molecular FormulaC13H16BrF3N2O
Molecular Weight353.18 g/mol
Exact Mass352.04
IUPAC NameN-(2-bromo-4-methylpentyl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)CC(Br)CNC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H16BrF3N2O/c1-8(2)5-10(14)7-19-12(20)11-4-3-9(6-18-11)13(15,16)17/h3-4,6,8,10H,5,7H2,1-2H3,(H,19,20)
InChIKeyUTTAXSJLIRNZNW-UHFFFAOYSA-N
XLogP3.64
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.64
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

N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 106130786
2-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 122108015
N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 154762971
N-[2-(ethylamino)ethyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113265555
N-(2-bromo-4-methylpentyl)-4-chlorobenzamide
CID 107157900
N-(2-bromo-4-methylpentyl)benzamide
CID 107157861
N-[2-ethyl-2-(hydroxymethyl)butyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 103843189
N-(2-bromo-4-methylpentyl)thiadiazole-5-carboxamide
CID 107157654
2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 105076540
N-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909073
N-(4-aminobutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113368697
N-but-3-yn-2-yl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114389784

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylpentyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-(2-bromo-4-methylpentyl)-5-(trifluoromethyl)pyridine-2-carboxamide (CID 107157596) is N-(2-bromo-4-methylpentyl)-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylpentyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylpentyl)-5-(trifluoromethyl)pyridine-2-carboxamide is CC(C)CC(Br)CNC(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-(2-bromo-4-methylpentyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is UTTAXSJLIRNZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2O/c1-8(2)5-10(14)7-19-12(20)11-4-3-9(6-18-11)13(15,16)17/h3-4,6,8,10H,5,7H2,1-2H3,(H,19,20).
What are the key properties of N-(2-bromo-4-methylpentyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
N-(2-bromo-4-methylpentyl)-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 353.18 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylpentyl)-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 107157596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).