methyl 1-[3-(trifluoromethyl)anilino]isoquinoline-3-carboxylate

C18H13F3N2O2 — CID 53321804

IUPACmethyl 1-[3-(trifluoromethyl)anilino]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H13F3N2O2/c1-25-17(24)15-9-11-5-2-3-8-14(11)16(23-15)22-13-7-4-6-12(10-13)18(19,20)21/h2-10H,1H3,(H,22,23)
InChIKeyOUKFNWAATALJES-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.78
Rot. Bonds3

About methyl 1-[3-(trifluoromethyl)anilino]isoquinoline-3-carboxylate

methyl 1-[3-(trifluoromethyl)anilino]isoquinoline-3-carboxylate (PubChem CID 53321804) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is methyl 1-[3-(trifluoromethyl)anilino]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(trifluoromethyl)anilino]isoquinoline-3-carboxylate
PubChem CID53321804
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Namemethyl 1-[3-(trifluoromethyl)anilino]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H13F3N2O2/c1-25-17(24)15-9-11-5-2-3-8-14(11)16(23-15)22-13-7-4-6-12(10-13)18(19,20)21/h2-10H,1H3,(H,22,23)
InChIKeyOUKFNWAATALJES-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-[3-(trifluoromethyl)anilino]isoquinoline-3-carboxylate?
The IUPAC name of methyl 1-[3-(trifluoromethyl)anilino]isoquinoline-3-carboxylate (CID 53321804) is methyl 1-[3-(trifluoromethyl)anilino]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-[3-(trifluoromethyl)anilino]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-[3-(trifluoromethyl)anilino]isoquinoline-3-carboxylate is COC(=O)c1cc2ccccc2c(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of methyl 1-[3-(trifluoromethyl)anilino]isoquinoline-3-carboxylate?
The InChIKey is OUKFNWAATALJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c1-25-17(24)15-9-11-5-2-3-8-14(11)16(23-15)22-13-7-4-6-12(10-13)18(19,20)21/h2-10H,1H3,(H,22,23).
What are the key properties of methyl 1-[3-(trifluoromethyl)anilino]isoquinoline-3-carboxylate?
methyl 1-[3-(trifluoromethyl)anilino]isoquinoline-3-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-[3-(trifluoromethyl)anilino]isoquinoline-3-carboxylate is sourced from PubChem (CID 53321804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).