methyl 1-[4-(trifluoromethyl)anilino]isoquinoline-4-carboxylate

C18H13F3N2O2 — CID 3459483

IUPACmethyl 1-[4-(trifluoromethyl)anilino]isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C18H13F3N2O2/c1-25-17(24)15-10-22-16(14-5-3-2-4-13(14)15)23-12-8-6-11(7-9-12)18(19,20)21/h2-10H,1H3,(H,22,23)
InChIKeyLEFUHBWKPJRWGM-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.78
Rot. Bonds3

About methyl 1-[4-(trifluoromethyl)anilino]isoquinoline-4-carboxylate

methyl 1-[4-(trifluoromethyl)anilino]isoquinoline-4-carboxylate (PubChem CID 3459483) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is methyl 1-[4-(trifluoromethyl)anilino]isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(trifluoromethyl)anilino]isoquinoline-4-carboxylate
PubChem CID3459483
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Namemethyl 1-[4-(trifluoromethyl)anilino]isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C18H13F3N2O2/c1-25-17(24)15-10-22-16(14-5-3-2-4-13(14)15)23-12-8-6-11(7-9-12)18(19,20)21/h2-10H,1H3,(H,22,23)
InChIKeyLEFUHBWKPJRWGM-UHFFFAOYSA-N
XLogP4.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(trifluoromethyl)anilino]isoquinoline-4-carboxylate?
The IUPAC name of methyl 1-[4-(trifluoromethyl)anilino]isoquinoline-4-carboxylate (CID 3459483) is methyl 1-[4-(trifluoromethyl)anilino]isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(trifluoromethyl)anilino]isoquinoline-4-carboxylate?
The canonical SMILES for methyl 1-[4-(trifluoromethyl)anilino]isoquinoline-4-carboxylate is COC(=O)c1cnc(Nc2ccc(C(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of methyl 1-[4-(trifluoromethyl)anilino]isoquinoline-4-carboxylate?
The InChIKey is LEFUHBWKPJRWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c1-25-17(24)15-10-22-16(14-5-3-2-4-13(14)15)23-12-8-6-11(7-9-12)18(19,20)21/h2-10H,1H3,(H,22,23).
What are the key properties of methyl 1-[4-(trifluoromethyl)anilino]isoquinoline-4-carboxylate?
methyl 1-[4-(trifluoromethyl)anilino]isoquinoline-4-carboxylate has a molecular weight of 346.31 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(trifluoromethyl)anilino]isoquinoline-4-carboxylate is sourced from PubChem (CID 3459483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).