6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid

C8H4ClF4NO3 — CID 118832738

IUPAC6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(CCl)c(F)c1OC(F)(F)F
InChIInChI=1S/C8H4ClF4NO3/c9-1-4-5(10)6(17-8(11,12)13)3(2-14-4)7(15)16/h2H,1H2,(H,15,16)
InChIKeyMLSIODAKSMROQN-UHFFFAOYSA-N
MW273.57 g/mol
LogP2.56
Rot. Bonds3

About 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid

6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid (PubChem CID 118832738) has the molecular formula C8H4ClF4NO3 and a molecular weight of 273.57 g/mol. Its IUPAC name is 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid
PubChem CID118832738
Molecular FormulaC8H4ClF4NO3
Molecular Weight273.57 g/mol
Exact Mass272.98
IUPAC Name6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(CCl)c(F)c1OC(F)(F)F
InChIInChI=1S/C8H4ClF4NO3/c9-1-4-5(10)6(17-8(11,12)13)3(2-14-4)7(15)16/h2H,1H2,(H,15,16)
InChIKeyMLSIODAKSMROQN-UHFFFAOYSA-N
XLogP2.56
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.57
LogP ≤ 52.56
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

methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679388
methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134667015
6-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134680090
ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679962
ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679497
4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134669953
5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134666145
6-methoxy-5-methyl-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134668164
2-(chloromethyl)-5-(hydroxymethyl)-4-(trifluoromethoxy)pyridin-3-ol
CID 118838341
4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134666863
6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118826840
3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134658890

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid?
The IUPAC name of 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid (CID 118832738) is 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid is O=C(O)c1cnc(CCl)c(F)c1OC(F)(F)F.
What is the InChIKey of 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid?
The InChIKey is MLSIODAKSMROQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF4NO3/c9-1-4-5(10)6(17-8(11,12)13)3(2-14-4)7(15)16/h2H,1H2,(H,15,16).
What are the key properties of 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid?
6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid has a molecular weight of 273.57 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 118832738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).