methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate

C8H5ClF3NO2 — CID 133097681

IUPACmethyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Cl)c1C(F)(F)F
InChIInChI=1S/C8H5ClF3NO2/c1-15-7(14)4-2-13-3-5(9)6(4)8(10,11)12/h2-3H,1H3
InChIKeyZLDCWHXSJMDLLM-UHFFFAOYSA-N
MW239.58 g/mol
LogP2.54
Rot. Bonds1

About methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate

methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 133097681) has the molecular formula C8H5ClF3NO2 and a molecular weight of 239.58 g/mol. Its IUPAC name is methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID133097681
Molecular FormulaC8H5ClF3NO2
Molecular Weight239.58 g/mol
Exact Mass239.00
IUPAC Namemethyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Cl)c1C(F)(F)F
InChIInChI=1S/C8H5ClF3NO2/c1-15-7(14)4-2-13-3-5(9)6(4)8(10,11)12/h2-3H,1H3
InChIKeyZLDCWHXSJMDLLM-UHFFFAOYSA-N
XLogP2.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.58
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-cyano-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133097319
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
methyl 3-chloropyridine-4-carboxylate
CID 15324397
methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 167314017
methyl 3,6-dichloro-2-(trifluoromethyl)benzoate
CID 167314115
methyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133100970
methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate
CID 131513499
methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate
CID 131512668
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
methyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134635581
methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate
CID 170996074
methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate
CID 170996251

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate (CID 133097681) is methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cncc(Cl)c1C(F)(F)F.
What is the InChIKey of methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is ZLDCWHXSJMDLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2/c1-15-7(14)4-2-13-3-5(9)6(4)8(10,11)12/h2-3H,1H3.
What are the key properties of methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate?
methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 239.58 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 133097681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).