2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C9H6BrF5N2O — CID 118838272

IUPAC2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESNC(=O)c1c(CBr)ncc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C9H6BrF5N2O/c10-1-4-6(8(16)18)5(7(11)12)3(2-17-4)9(13,14)15/h2,7H,1H2,(H2,16,18)
InChIKeyQSQMYTBBZMODJO-UHFFFAOYSA-N
MW333.05 g/mol
LogP3.03
Rot. Bonds3

About 2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 118838272) has the molecular formula C9H6BrF5N2O and a molecular weight of 333.05 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID118838272
Molecular FormulaC9H6BrF5N2O
Molecular Weight333.05 g/mol
Exact Mass331.96
IUPAC Name2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESNC(=O)c1c(CBr)ncc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C9H6BrF5N2O/c10-1-4-6(8(16)18)5(7(11)12)3(2-17-4)9(13,14)15/h2,7H,1H2,(H2,16,18)
InChIKeyQSQMYTBBZMODJO-UHFFFAOYSA-N
XLogP3.03
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.05
LogP ≤ 53.03
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-amino-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118990891
2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118849533
2-(bromomethyl)-3-(difluoromethyl)pyridine-4-carboxamide
CID 130098306
2-(bromomethyl)-5-chloro-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 118849606
[2-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol
CID 118837003
methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134659469
[4-bromo-3-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]methanol
CID 118851075
methyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133086982
6-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxamide
CID 130098307
2-(bromomethyl)-3-(difluoromethyl)-5-fluoropyridine-4-carboxylic acid
CID 130081925
2-[4-chloro-3-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118816812
2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118804455

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 118838272) is 2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxamide is NC(=O)c1c(CBr)ncc(C(F)(F)F)c1C(F)F.
What is the InChIKey of 2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is QSQMYTBBZMODJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF5N2O/c10-1-4-6(8(16)18)5(7(11)12)3(2-17-4)9(13,14)15/h2,7H,1H2,(H2,16,18).
What are the key properties of 2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 333.05 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 118838272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).