2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid

C9H5BrF5NO3 — CID 118804455

IUPAC2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESO=C(O)c1c(CBr)ncc(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C9H5BrF5NO3/c10-1-4-5(8(17)18)6(19-9(13,14)15)3(2-16-4)7(11)12/h2,7H,1H2,(H,17,18)
InChIKeyIDQIWGLTBCJLMS-UHFFFAOYSA-N
MW350.04 g/mol
LogP3.51
Rot. Bonds4

About 2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid

2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid (PubChem CID 118804455) has the molecular formula C9H5BrF5NO3 and a molecular weight of 350.04 g/mol. Its IUPAC name is 2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
PubChem CID118804455
Molecular FormulaC9H5BrF5NO3
Molecular Weight350.04 g/mol
Exact Mass348.94
IUPAC Name2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESO=C(O)c1c(CBr)ncc(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C9H5BrF5NO3/c10-1-4-5(8(17)18)6(19-9(13,14)15)3(2-16-4)7(11)12/h2,7H,1H2,(H,17,18)
InChIKeyIDQIWGLTBCJLMS-UHFFFAOYSA-N
XLogP3.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.04
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 118827001
2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 118842473
5-(bromomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134672296
6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134665188
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine
CID 134667801
methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682144
2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118849917
methyl 2-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134661378
5-(difluoromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134677793
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile
CID 118804476
2-[6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118838270
2-(fluoromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118849000

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid?
The IUPAC name of 2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid (CID 118804455) is 2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid is O=C(O)c1c(CBr)ncc(C(F)F)c1OC(F)(F)F.
What is the InChIKey of 2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid?
The InChIKey is IDQIWGLTBCJLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF5NO3/c10-1-4-5(8(17)18)6(19-9(13,14)15)3(2-16-4)7(11)12/h2,7H,1H2,(H,17,18).
What are the key properties of 2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid?
2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid has a molecular weight of 350.04 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 118804455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).