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

C9H5BrF5NO3 — CID 134670456

IUPAC5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(CBr)c(OC(F)(F)F)c1C(F)F
InChIInChI=1S/C9H5BrF5NO3/c10-1-3-2-16-5(8(17)18)4(7(11)12)6(3)19-9(13,14)15/h2,7H,1H2,(H,17,18)
InChIKeyZGUFHWAMFOHTED-UHFFFAOYSA-N
MW350.04 g/mol
LogP3.51
Rot. Bonds4

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

5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid (PubChem CID 134670456) has the molecular formula C9H5BrF5NO3 and a molecular weight of 350.04 g/mol. Its IUPAC name is 5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid
PubChem CID134670456
Molecular FormulaC9H5BrF5NO3
Molecular Weight350.04 g/mol
Exact Mass348.94
IUPAC Name5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(CBr)c(OC(F)(F)F)c1C(F)F
InChIInChI=1S/C9H5BrF5NO3/c10-1-3-2-16-5(8(17)18)4(7(11)12)6(3)19-9(13,14)15/h2,7H,1H2,(H,17,18)
InChIKeyZGUFHWAMFOHTED-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

5-(bromomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134672296
3-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134672974
4-amino-5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid
CID 130107280
5-(aminomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carbonyl chloride
CID 134672585
4-(difluoromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 118824021
5-(bromomethyl)-3-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine
CID 134662895
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 118827001
2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134663634
2-[4-(difluoromethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118800590
4-chloro-3-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 118805459
5-(difluoromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134677793
5-(bromomethyl)-4-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carbonyl chloride
CID 134661099

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid?
The IUPAC name of 5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid (CID 134670456) is 5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid is O=C(O)c1ncc(CBr)c(OC(F)(F)F)c1C(F)F.
What is the InChIKey of 5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid?
The InChIKey is ZGUFHWAMFOHTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF5NO3/c10-1-3-2-16-5(8(17)18)4(7(11)12)6(3)19-9(13,14)15/h2,7H,1H2,(H,17,18).
What are the key properties of 5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid?
5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-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)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 134670456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).