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

C9H5BrF5NO3 — CID 134672296

IUPAC5-(bromomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESO=C(O)c1c(C(F)F)ncc(CBr)c1OC(F)(F)F
InChIInChI=1S/C9H5BrF5NO3/c10-1-3-2-16-5(7(11)12)4(8(17)18)6(3)19-9(13,14)15/h2,7H,1H2,(H,17,18)
InChIKeyHKYYCGIYAXHSIU-UHFFFAOYSA-N
MW350.04 g/mol
LogP3.51
Rot. Bonds4

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

5-(bromomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid (PubChem CID 134672296) has the molecular formula C9H5BrF5NO3 and a molecular weight of 350.04 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(bromomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
PubChem CID134672296
Molecular FormulaC9H5BrF5NO3
Molecular Weight350.04 g/mol
Exact Mass348.94
IUPAC Name5-(bromomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESO=C(O)c1c(C(F)F)ncc(CBr)c1OC(F)(F)F
InChIInChI=1S/C9H5BrF5NO3/c10-1-3-2-16-5(7(11)12)4(8(17)18)6(3)19-9(13,14)15/h2,7H,1H2,(H,17,18)
InChIKeyHKYYCGIYAXHSIU-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-(difluoromethyl)-5-hydroxy-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118842969
2-(difluoromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118826106
5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134670456
5-(aminomethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134668983
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 118827001
2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118804455
6-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118803856
2-(difluoromethyl)-3-methyl-5-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 118854325
2-(difluoromethyl)-4-methoxy-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118826032
5-(bromomethyl)-3-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine
CID 134662895
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311
5-(bromomethyl)-4-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carbonyl chloride
CID 134661099

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid?
The IUPAC name of 5-(bromomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid (CID 134672296) is 5-(bromomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(bromomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(bromomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid is O=C(O)c1c(C(F)F)ncc(CBr)c1OC(F)(F)F.
What is the InChIKey of 5-(bromomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid?
The InChIKey is HKYYCGIYAXHSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF5NO3/c10-1-3-2-16-5(7(11)12)4(8(17)18)6(3)19-9(13,14)15/h2,7H,1H2,(H,17,18).
What are the key properties of 5-(bromomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid?
5-(bromomethyl)-2-(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 5-(bromomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 134672296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).