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

C9H5ClF5NO3 — CID 134669064

IUPAC3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1c(C(F)F)cnc(OC(F)(F)F)c1CCl
InChIInChI=1S/C9H5ClF5NO3/c10-1-3-5(8(17)18)4(6(11)12)2-16-7(3)19-9(13,14)15/h2,6H,1H2,(H,17,18)
InChIKeyAXEDVHRLWQTRLI-UHFFFAOYSA-N
MW305.59 g/mol
LogP3.35
Rot. Bonds4

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

3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid (PubChem CID 134669064) has the molecular formula C9H5ClF5NO3 and a molecular weight of 305.59 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid
PubChem CID134669064
Molecular FormulaC9H5ClF5NO3
Molecular Weight305.59 g/mol
Exact Mass304.99
IUPAC Name3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1c(C(F)F)cnc(OC(F)(F)F)c1CCl
InChIInChI=1S/C9H5ClF5NO3/c10-1-3-5(8(17)18)4(6(11)12)2-16-7(3)19-9(13,14)15/h2,6H,1H2,(H,17,18)
InChIKeyAXEDVHRLWQTRLI-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

4-(aminomethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118812999
6-(chloromethyl)-4-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134672327
ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661063
4-(bromomethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carbonyl chloride
CID 134662832
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 118827001
5-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134673019
2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 118842473
[5-(difluoromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]methanamine
CID 134660996
4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134669953
3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134670626
[5-(chloromethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134668063
4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid
CID 130082328

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid?
The IUPAC name of 3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid (CID 134669064) is 3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid is O=C(O)c1c(C(F)F)cnc(OC(F)(F)F)c1CCl.
What is the InChIKey of 3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid?
The InChIKey is AXEDVHRLWQTRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF5NO3/c10-1-3-5(8(17)18)4(6(11)12)2-16-7(3)19-9(13,14)15/h2,6H,1H2,(H,17,18).
What are the key properties of 3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid?
3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-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)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid is sourced from PubChem (CID 134669064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).