methyl 6-(3-fluoro-4-methylphenyl)-2-(2-methylpropoxy)-4-(trifluoromethyl)pyridine-3-carboxylate

C19H19F4NO3 — CID 59487329

IUPACmethyl 6-(3-fluoro-4-methylphenyl)-2-(2-methylpropoxy)-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)cc(-c2ccc(C)c(F)c2)nc1OCC(C)C
InChIInChI=1S/C19H19F4NO3/c1-10(2)9-27-17-16(18(25)26-4)13(19(21,22)23)8-15(24-17)12-6-5-11(3)14(20)7-12/h5-8,10H,9H2,1-4H3
InChIKeyNGSRDZISIDCLIQ-UHFFFAOYSA-N
MW385.36 g/mol
LogP5.04
Rot. Bonds5

About methyl 6-(3-fluoro-4-methylphenyl)-2-(2-methylpropoxy)-4-(trifluoromethyl)pyridine-3-carboxylate

methyl 6-(3-fluoro-4-methylphenyl)-2-(2-methylpropoxy)-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 59487329) has the molecular formula C19H19F4NO3 and a molecular weight of 385.36 g/mol. Its IUPAC name is methyl 6-(3-fluoro-4-methylphenyl)-2-(2-methylpropoxy)-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-fluoro-4-methylphenyl)-2-(2-methylpropoxy)-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID59487329
Molecular FormulaC19H19F4NO3
Molecular Weight385.36 g/mol
Exact Mass385.13
IUPAC Namemethyl 6-(3-fluoro-4-methylphenyl)-2-(2-methylpropoxy)-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)cc(-c2ccc(C)c(F)c2)nc1OCC(C)C
InChIInChI=1S/C19H19F4NO3/c1-10(2)9-27-17-16(18(25)26-4)13(19(21,22)23)8-15(24-17)12-6-5-11(3)14(20)7-12/h5-8,10H,9H2,1-4H3
InChIKeyNGSRDZISIDCLIQ-UHFFFAOYSA-N
XLogP5.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.36
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-(3-fluoro-4-methylphenyl)-2-propan-2-yloxy-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59487384
methyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59487404
6-(3-fluoro-4-methylphenyl)-2-(2-methoxyethylamino)-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 70270019
methyl 2-chloro-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59487345
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075
methyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 66732503
2-ethoxy-6-phenyl-4-(trifluoromethyl)pyridine-3-carboxamide
CID 15587573
methyl 4-hydroxy-2,6-bis(trifluoromethyl)benzoate
CID 134639096
3-methyl-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine
CID 163554782
methyl 2-(3-fluoro-4-methylphenyl)benzoate
CID 15129923
2-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine
CID 70985275
methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate
CID 15370697

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-fluoro-4-methylphenyl)-2-(2-methylpropoxy)-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(3-fluoro-4-methylphenyl)-2-(2-methylpropoxy)-4-(trifluoromethyl)pyridine-3-carboxylate (CID 59487329) is methyl 6-(3-fluoro-4-methylphenyl)-2-(2-methylpropoxy)-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(3-fluoro-4-methylphenyl)-2-(2-methylpropoxy)-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(3-fluoro-4-methylphenyl)-2-(2-methylpropoxy)-4-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)(F)F)cc(-c2ccc(C)c(F)c2)nc1OCC(C)C.
What is the InChIKey of methyl 6-(3-fluoro-4-methylphenyl)-2-(2-methylpropoxy)-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is NGSRDZISIDCLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4NO3/c1-10(2)9-27-17-16(18(25)26-4)13(19(21,22)23)8-15(24-17)12-6-5-11(3)14(20)7-12/h5-8,10H,9H2,1-4H3.
What are the key properties of methyl 6-(3-fluoro-4-methylphenyl)-2-(2-methylpropoxy)-4-(trifluoromethyl)pyridine-3-carboxylate?
methyl 6-(3-fluoro-4-methylphenyl)-2-(2-methylpropoxy)-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 385.36 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-fluoro-4-methylphenyl)-2-(2-methylpropoxy)-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 59487329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).