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

C9H5BrF5NO3 — CID 134672974

IUPAC3-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(OC(F)(F)F)c(C(F)F)c1CBr
InChIInChI=1S/C9H5BrF5NO3/c10-1-3-5(7(11)12)4(19-9(13,14)15)2-16-6(3)8(17)18/h2,7H,1H2,(H,17,18)
InChIKeyCMWOUQFHEQTGEP-UHFFFAOYSA-N
MW350.04 g/mol
LogP3.51
Rot. Bonds4

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

3-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid (PubChem CID 134672974) has the molecular formula C9H5BrF5NO3 and a molecular weight of 350.04 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
PubChem CID134672974
Molecular FormulaC9H5BrF5NO3
Molecular Weight350.04 g/mol
Exact Mass348.94
IUPAC Name3-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(OC(F)(F)F)c(C(F)F)c1CBr
InChIInChI=1S/C9H5BrF5NO3/c10-1-3-5(7(11)12)4(19-9(13,14)15)2-16-6(3)8(17)18/h2,7H,1H2,(H,17,18)
InChIKeyCMWOUQFHEQTGEP-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

4-(difluoromethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 118828504
5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134670456
3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonyl chloride
CID 134678961
4-chloro-3-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 118805459
2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118832558
2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134663634
3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134658890
[4-(difluoromethyl)-2-fluoro-5-(trifluoromethoxy)-3-pyridinyl]methanol
CID 118846428
methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134681050
3-(bromomethyl)-5-(difluoromethyl)-4-fluoropyridine-2-carboxylic acid
CID 130081955
4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridin-3-ol
CID 134677098
4-(difluoromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 118824021

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
The IUPAC name of 3-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid (CID 134672974) is 3-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid is O=C(O)c1ncc(OC(F)(F)F)c(C(F)F)c1CBr.
What is the InChIKey of 3-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
The InChIKey is CMWOUQFHEQTGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF5NO3/c10-1-3-5(7(11)12)4(19-9(13,14)15)2-16-6(3)8(17)18/h2,7H,1H2,(H,17,18).
What are the key properties of 3-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
3-(bromomethyl)-4-(difluoromethyl)-5-(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 3-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 134672974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).