2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid

C9H6ClF4NO3 — CID 134665410

IUPAC2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(CCl)c(F)nc1OC(F)(F)F
InChIInChI=1S/C9H6ClF4NO3/c10-3-5-1-4(2-6(16)17)8(15-7(5)11)18-9(12,13)14/h1H,2-3H2,(H,16,17)
InChIKeyWPVYAXMTHIQRLG-UHFFFAOYSA-N
MW287.60 g/mol
LogP2.49
Rot. Bonds4

About 2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid

2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid (PubChem CID 134665410) has the molecular formula C9H6ClF4NO3 and a molecular weight of 287.60 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
PubChem CID134665410
Molecular FormulaC9H6ClF4NO3
Molecular Weight287.60 g/mol
Exact Mass287.00
IUPAC Name2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(CCl)c(F)nc1OC(F)(F)F
InChIInChI=1S/C9H6ClF4NO3/c10-3-5-1-4(2-6(16)17)8(15-7(5)11)18-9(12,13)14/h1H,2-3H2,(H,16,17)
InChIKeyWPVYAXMTHIQRLG-UHFFFAOYSA-N
XLogP2.49
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.60
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134681159
2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118855097
2-[4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134682629
2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134659895
2-[3-fluoro-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 134659573
2-[5-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134668050
2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118835497
2-[6-(chloromethyl)-3-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 134676110
2-[5-fluoro-4-(fluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134677319
2-[6-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134670663
methyl 5-(chloromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662960
2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 118826870

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid (CID 134665410) is 2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid is O=C(O)Cc1cc(CCl)c(F)nc1OC(F)(F)F.
What is the InChIKey of 2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The InChIKey is WPVYAXMTHIQRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF4NO3/c10-3-5-1-4(2-6(16)17)8(15-7(5)11)18-9(12,13)14/h1H,2-3H2,(H,16,17).
What are the key properties of 2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid?
2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid has a molecular weight of 287.60 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-6-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid is sourced from PubChem (CID 134665410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).