methyl 1-(trifluoromethyl)isoquinoline-3-carboxylate

C12H8F3NO2 — CID 57346100

IUPACmethyl 1-(trifluoromethyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(C(F)(F)F)n1
InChIInChI=1S/C12H8F3NO2/c1-18-11(17)9-6-7-4-2-3-5-8(7)10(16-9)12(13,14)15/h2-6H,1H3
InChIKeyFHIPSOPUEONRQQ-UHFFFAOYSA-N
MW255.19 g/mol
LogP3.04
Rot. Bonds1

About methyl 1-(trifluoromethyl)isoquinoline-3-carboxylate

methyl 1-(trifluoromethyl)isoquinoline-3-carboxylate (PubChem CID 57346100) has the molecular formula C12H8F3NO2 and a molecular weight of 255.19 g/mol. Its IUPAC name is methyl 1-(trifluoromethyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(trifluoromethyl)isoquinoline-3-carboxylate
PubChem CID57346100
Molecular FormulaC12H8F3NO2
Molecular Weight255.19 g/mol
Exact Mass255.05
IUPAC Namemethyl 1-(trifluoromethyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(C(F)(F)F)n1
InChIInChI=1S/C12H8F3NO2/c1-18-11(17)9-6-7-4-2-3-5-8(7)10(16-9)12(13,14)15/h2-6H,1H3
InChIKeyFHIPSOPUEONRQQ-UHFFFAOYSA-N
XLogP3.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-(trifluoromethyl)isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(trifluoromethyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 1-(trifluoromethyl)isoquinoline-3-carboxylate (CID 57346100) is methyl 1-(trifluoromethyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-(trifluoromethyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-(trifluoromethyl)isoquinoline-3-carboxylate is COC(=O)c1cc2ccccc2c(C(F)(F)F)n1.
What is the InChIKey of methyl 1-(trifluoromethyl)isoquinoline-3-carboxylate?
The InChIKey is FHIPSOPUEONRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2/c1-18-11(17)9-6-7-4-2-3-5-8(7)10(16-9)12(13,14)15/h2-6H,1H3.
What are the key properties of methyl 1-(trifluoromethyl)isoquinoline-3-carboxylate?
methyl 1-(trifluoromethyl)isoquinoline-3-carboxylate has a molecular weight of 255.19 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(trifluoromethyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 57346100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).