2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(trifluoromethyl)phenyl]acetic acid

C18H16F3NO2 — CID 71109778

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(c1ccccc1C(F)(F)F)N1CCc2ccccc2C1
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)15-8-4-3-7-14(15)16(17(23)24)22-10-9-12-5-1-2-6-13(12)11-22/h1-8,16H,9-11H2,(H,23,24)
InChIKeyCFBUKMNZOCMAHS-UHFFFAOYSA-N
MW335.32 g/mol
LogP3.89
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(trifluoromethyl)phenyl]acetic acid

2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(trifluoromethyl)phenyl]acetic acid (PubChem CID 71109778) has the molecular formula C18H16F3NO2 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(trifluoromethyl)phenyl]acetic acid
PubChem CID71109778
Molecular FormulaC18H16F3NO2
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(c1ccccc1C(F)(F)F)N1CCc2ccccc2C1
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)15-8-4-3-7-14(15)16(17(23)24)22-10-9-12-5-1-2-6-13(12)11-22/h1-8,16H,9-11H2,(H,23,24)
InChIKeyCFBUKMNZOCMAHS-UHFFFAOYSA-N
XLogP3.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(trifluoromethyl)phenyl]acetic acid (CID 71109778) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(trifluoromethyl)phenyl]acetic acid is O=C(O)C(c1ccccc1C(F)(F)F)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is CFBUKMNZOCMAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c19-18(20,21)15-8-4-3-7-14(15)16(17(23)24)22-10-9-12-5-1-2-6-13(12)11-22/h1-8,16H,9-11H2,(H,23,24).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(trifluoromethyl)phenyl]acetic acid?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 335.32 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 71109778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).