2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid

C19H18F3NO2 — CID 167773817

IUPAC2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCN1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C19H18F3NO2/c20-19(21,22)16-6-5-13-7-9-23(12-15(13)11-16)10-8-14-3-1-2-4-17(14)18(24)25/h1-6,11H,7-10,12H2,(H,24,25)
InChIKeyJJGDMYKYRMVKIK-UHFFFAOYSA-N
MW349.35 g/mol
LogP4.00
Rot. Bonds4

About 2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid

2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid (PubChem CID 167773817) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid
PubChem CID167773817
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCN1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C19H18F3NO2/c20-19(21,22)16-6-5-13-7-9-23(12-15(13)11-16)10-8-14-3-1-2-4-17(14)18(24)25/h1-6,11H,7-10,12H2,(H,24,25)
InChIKeyJJGDMYKYRMVKIK-UHFFFAOYSA-N
XLogP4.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate
CID 174557399
2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid
CID 120550145
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol
CID 117220761
N-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride
CID 172770669
2-[2-(2-azaspiro[3.3]heptan-2-yl)ethyl]benzoic acid
CID 79694989
1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one
CID 90188718
1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one
CID 156822992
2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 114528797
N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 23296203
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758512
[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanamine
CID 178136681

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid (CID 167773817) is 2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid is O=C(O)c1ccccc1CCN1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid?
The InChIKey is JJGDMYKYRMVKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO2/c20-19(21,22)16-6-5-13-7-9-23(12-15(13)11-16)10-8-14-3-1-2-4-17(14)18(24)25/h1-6,11H,7-10,12H2,(H,24,25).
What are the key properties of 2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid?
2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid has a molecular weight of 349.35 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 167773817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).