4-methyl-1-(trifluoromethyl)isoquinoline-3-carboxylic acid

C12H8F3NO2 — CID 162620913

IUPAC4-methyl-1-(trifluoromethyl)isoquinoline-3-carboxylic acid
SMILESCc1c(C(=O)O)nc(C(F)(F)F)c2ccccc12
InChIInChI=1S/C12H8F3NO2/c1-6-7-4-2-3-5-8(7)10(12(13,14)15)16-9(6)11(17)18/h2-5H,1H3,(H,17,18)
InChIKeyHQYPFDYJJYSKPJ-UHFFFAOYSA-N
MW255.19 g/mol
LogP3.26
Rot. Bonds1

About 4-methyl-1-(trifluoromethyl)isoquinoline-3-carboxylic acid

4-methyl-1-(trifluoromethyl)isoquinoline-3-carboxylic acid (PubChem CID 162620913) has the molecular formula C12H8F3NO2 and a molecular weight of 255.19 g/mol. Its IUPAC name is 4-methyl-1-(trifluoromethyl)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(trifluoromethyl)isoquinoline-3-carboxylic acid
PubChem CID162620913
Molecular FormulaC12H8F3NO2
Molecular Weight255.19 g/mol
Exact Mass255.05
IUPAC Name4-methyl-1-(trifluoromethyl)isoquinoline-3-carboxylic acid
SMILESCc1c(C(=O)O)nc(C(F)(F)F)c2ccccc12
InChIInChI=1S/C12H8F3NO2/c1-6-7-4-2-3-5-8(7)10(12(13,14)15)16-9(6)11(17)18/h2-5H,1H3,(H,17,18)
InChIKeyHQYPFDYJJYSKPJ-UHFFFAOYSA-N
XLogP3.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone
CID 139234339
[3,6-dimethyl-5-(trifluoromethyl)pyrazin-2-yl]-phenylmethanone
CID 174991278
6-(trifluoromethyl)pyridine-2,3,4,5-tetracarboxylic acid
CID 139991265
methyl 2-[4-methyl-2-(trifluoromethyl)quinolin-3-yl]acetate
CID 97033673
3-methyl-2-(trifluoromethyl)pyridine-4-carboxylic acid
CID 90460143
3-(difluoromethoxy)-2-(trifluoromethyl)quinoline-4-carboxylic acid
CID 18002686
2,3,4-trimethylnaphthalene-1-carboxylic acid
CID 14435026
3,4-dimethoxy-2-(trifluoromethyl)quinoline
CID 69305906
2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid
CID 90410657
9-methylsulfanylacridine;2,2,2-trifluoroacetic acid
CID 71410508
5-phenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid
CID 133096218
methanol;toluene;2,2,2-trifluoroacetic acid
CID 175547904

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(trifluoromethyl)isoquinoline-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(trifluoromethyl)isoquinoline-3-carboxylic acid (CID 162620913) is 4-methyl-1-(trifluoromethyl)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(trifluoromethyl)isoquinoline-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(trifluoromethyl)isoquinoline-3-carboxylic acid is Cc1c(C(=O)O)nc(C(F)(F)F)c2ccccc12.
What is the InChIKey of 4-methyl-1-(trifluoromethyl)isoquinoline-3-carboxylic acid?
The InChIKey is HQYPFDYJJYSKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2/c1-6-7-4-2-3-5-8(7)10(12(13,14)15)16-9(6)11(17)18/h2-5H,1H3,(H,17,18).
What are the key properties of 4-methyl-1-(trifluoromethyl)isoquinoline-3-carboxylic acid?
4-methyl-1-(trifluoromethyl)isoquinoline-3-carboxylic acid has a molecular weight of 255.19 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(trifluoromethyl)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 162620913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).