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

C18H17F4NO3 — CID 59487384

IUPACmethyl 6-(3-fluoro-4-methylphenyl)-2-propan-2-yloxy-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)cc(-c2ccc(C)c(F)c2)nc1OC(C)C
InChIInChI=1S/C18H17F4NO3/c1-9(2)26-16-15(17(24)25-4)12(18(20,21)22)8-14(23-16)11-6-5-10(3)13(19)7-11/h5-9H,1-4H3
InChIKeyJBUVJNVDBJNELD-UHFFFAOYSA-N
MW371.33 g/mol
LogP4.79
Rot. Bonds4

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

methyl 6-(3-fluoro-4-methylphenyl)-2-propan-2-yloxy-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 59487384) has the molecular formula C18H17F4NO3 and a molecular weight of 371.33 g/mol. Its IUPAC name is methyl 6-(3-fluoro-4-methylphenyl)-2-propan-2-yloxy-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-fluoro-4-methylphenyl)-2-propan-2-yloxy-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID59487384
Molecular FormulaC18H17F4NO3
Molecular Weight371.33 g/mol
Exact Mass371.11
IUPAC Namemethyl 6-(3-fluoro-4-methylphenyl)-2-propan-2-yloxy-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)cc(-c2ccc(C)c(F)c2)nc1OC(C)C
InChIInChI=1S/C18H17F4NO3/c1-9(2)26-16-15(17(24)25-4)12(18(20,21)22)8-14(23-16)11-6-5-10(3)13(19)7-11/h5-9H,1-4H3
InChIKeyJBUVJNVDBJNELD-UHFFFAOYSA-N
XLogP4.79
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-fluoro-4-methylphenyl)-2-propan-2-yloxy-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(3-fluoro-4-methylphenyl)-2-propan-2-yloxy-4-(trifluoromethyl)pyridine-3-carboxylate (CID 59487384) is methyl 6-(3-fluoro-4-methylphenyl)-2-propan-2-yloxy-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(3-fluoro-4-methylphenyl)-2-propan-2-yloxy-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(3-fluoro-4-methylphenyl)-2-propan-2-yloxy-4-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)(F)F)cc(-c2ccc(C)c(F)c2)nc1OC(C)C.
What is the InChIKey of methyl 6-(3-fluoro-4-methylphenyl)-2-propan-2-yloxy-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is JBUVJNVDBJNELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4NO3/c1-9(2)26-16-15(17(24)25-4)12(18(20,21)22)8-14(23-16)11-6-5-10(3)13(19)7-11/h5-9H,1-4H3.
What are the key properties of methyl 6-(3-fluoro-4-methylphenyl)-2-propan-2-yloxy-4-(trifluoromethyl)pyridine-3-carboxylate?
methyl 6-(3-fluoro-4-methylphenyl)-2-propan-2-yloxy-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 371.33 g/mol, XLogP of 4.79, 4 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-propan-2-yloxy-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 59487384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).