N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide

C12H14BrF3N2O — CID 106130786

IUPACN-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(Br)CCCNC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14BrF3N2O/c1-8(13)3-2-6-17-11(19)10-5-4-9(7-18-10)12(14,15)16/h4-5,7-8H,2-3,6H2,1H3,(H,17,19)
InChIKeyBAJGXIHETQLIGG-UHFFFAOYSA-N
MW339.16 g/mol
LogP3.39
Rot. Bonds5

About N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide

N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 106130786) has the molecular formula C12H14BrF3N2O and a molecular weight of 339.16 g/mol. Its IUPAC name is N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID106130786
Molecular FormulaC12H14BrF3N2O
Molecular Weight339.16 g/mol
Exact Mass338.02
IUPAC NameN-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(Br)CCCNC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14BrF3N2O/c1-8(13)3-2-6-17-11(19)10-5-4-9(7-18-10)12(14,15)16/h4-5,7-8H,2-3,6H2,1H3,(H,17,19)
InChIKeyBAJGXIHETQLIGG-UHFFFAOYSA-N
XLogP3.39
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminobutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113368697
N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 107848615
N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 154762971
N-(2-bromo-4-methylpentyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 107157596
N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113245115
N-[2-(ethylamino)ethyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113265555
N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908481
N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 106306680
N-[2-ethyl-2-(hydroxymethyl)butyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 103843189
N-(2-azidoethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909276
N-butyl-5-[4-(trifluoromethyl)anilino]pyridine-2-carboxamide
CID 109180759
N-[3-(2,6-dichloro-4-hydroxyphenoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 22006727

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide (CID 106130786) is N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide is CC(Br)CCCNC(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is BAJGXIHETQLIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O/c1-8(13)3-2-6-17-11(19)10-5-4-9(7-18-10)12(14,15)16/h4-5,7-8H,2-3,6H2,1H3,(H,17,19).
What are the key properties of N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 339.16 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 106130786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).