2-[1-[3-(trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid

C18H12F3NO2 — CID 20533908

IUPAC2-[1-[3-(trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(-c3cccc(C(F)(F)F)c3)nccc12
InChIInChI=1S/C18H12F3NO2/c19-18(20,21)13-5-1-4-12(9-13)17-15-6-2-3-11(10-16(23)24)14(15)7-8-22-17/h1-9H,10H2,(H,23,24)
InChIKeyRCLPHFJXGBGPTI-UHFFFAOYSA-N
MW331.29 g/mol
LogP4.55
Rot. Bonds3

About 2-[1-[3-(trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid

2-[1-[3-(trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid (PubChem CID 20533908) has the molecular formula C18H12F3NO2 and a molecular weight of 331.29 g/mol. Its IUPAC name is 2-[1-[3-(trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid
PubChem CID20533908
Molecular FormulaC18H12F3NO2
Molecular Weight331.29 g/mol
Exact Mass331.08
IUPAC Name2-[1-[3-(trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(-c3cccc(C(F)(F)F)c3)nccc12
InChIInChI=1S/C18H12F3NO2/c19-18(20,21)13-5-1-4-12(9-13)17-15-6-2-3-11(10-16(23)24)14(15)7-8-22-17/h1-9H,10H2,(H,23,24)
InChIKeyRCLPHFJXGBGPTI-UHFFFAOYSA-N
XLogP4.55
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid?
The IUPAC name of 2-[1-[3-(trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid (CID 20533908) is 2-[1-[3-(trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid is O=C(O)Cc1cccc2c(-c3cccc(C(F)(F)F)c3)nccc12.
What is the InChIKey of 2-[1-[3-(trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid?
The InChIKey is RCLPHFJXGBGPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO2/c19-18(20,21)13-5-1-4-12(9-13)17-15-6-2-3-11(10-16(23)24)14(15)7-8-22-17/h1-9H,10H2,(H,23,24).
What are the key properties of 2-[1-[3-(trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid?
2-[1-[3-(trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid has a molecular weight of 331.29 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid is sourced from PubChem (CID 20533908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).