3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid

C9H5ClF5NO3 — CID 134670626

IUPAC3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(OC(F)(F)F)cc(C(F)F)c1CCl
InChIInChI=1S/C9H5ClF5NO3/c10-2-4-3(7(11)12)1-5(19-9(13,14)15)16-6(4)8(17)18/h1,7H,2H2,(H,17,18)
InChIKeyBLXVHHIVDAZTLJ-UHFFFAOYSA-N
MW305.59 g/mol
LogP3.35
Rot. Bonds4

About 3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid

3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid (PubChem CID 134670626) has the molecular formula C9H5ClF5NO3 and a molecular weight of 305.59 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid
PubChem CID134670626
Molecular FormulaC9H5ClF5NO3
Molecular Weight305.59 g/mol
Exact Mass304.99
IUPAC Name3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(OC(F)(F)F)cc(C(F)F)c1CCl
InChIInChI=1S/C9H5ClF5NO3/c10-2-4-3(7(11)12)1-5(19-9(13,14)15)16-6(4)8(17)18/h1,7H,2H2,(H,17,18)
InChIKeyBLXVHHIVDAZTLJ-UHFFFAOYSA-N
XLogP3.35
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.59
LogP ≤ 53.35
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-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118804360
3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine
CID 134675956
6-(chloromethyl)-4-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134672327
4-(difluoromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118828873
3-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carbonyl chloride
CID 134663465
3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134669064
ethyl 4-(difluoromethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660628
3-(chloromethyl)-4-(difluoromethyl)-6-fluoro-2-(trifluoromethoxy)pyridine
CID 134659593
6-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 118992472
5-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 134663455
6-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134661368
5-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid
CID 130082308

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid?
The IUPAC name of 3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid (CID 134670626) is 3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid is O=C(O)c1nc(OC(F)(F)F)cc(C(F)F)c1CCl.
What is the InChIKey of 3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid?
The InChIKey is BLXVHHIVDAZTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF5NO3/c10-2-4-3(7(11)12)1-5(19-9(13,14)15)16-6(4)8(17)18/h1,7H,2H2,(H,17,18).
What are the key properties of 3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid?
3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid has a molecular weight of 305.59 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 134670626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).