2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride

C18H16ClF4NO2 — CID 71432644

IUPAC2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1Cc2ccc(C(F)(F)F)cc2CN1Cc1ccc(F)cc1
InChIInChI=1S/C18H15F4NO2.ClH/c19-15-5-1-11(2-6-15)9-23-10-13-7-14(18(20,21)22)4-3-12(13)8-16(23)17(24)25;/h1-7,16H,8-10H2,(H,24,25);1H
InChIKeyWQZLIDNBCUAUSD-UHFFFAOYSA-N
MW389.78 g/mol
LogP4.28
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride

2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 71432644) has the molecular formula C18H16ClF4NO2 and a molecular weight of 389.78 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
PubChem CID71432644
Molecular FormulaC18H16ClF4NO2
Molecular Weight389.78 g/mol
Exact Mass389.08
IUPAC Name2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1Cc2ccc(C(F)(F)F)cc2CN1Cc1ccc(F)cc1
InChIInChI=1S/C18H15F4NO2.ClH/c19-15-5-1-11(2-6-15)9-23-10-13-7-14(18(20,21)22)4-3-12(13)8-16(23)17(24)25;/h1-7,16H,8-10H2,(H,24,25);1H
InChIKeyWQZLIDNBCUAUSD-UHFFFAOYSA-N
XLogP4.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.78
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432665
2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432641
(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440862
(3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440910
(3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440874
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17459602
7-chloro-2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432613
7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432572
(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 24851440
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 154724594
(2R)-1-[(4-fluorophenyl)methyl]piperazine-2-carboxylic acid
CID 86329900
2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 77094995

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride (CID 71432644) is 2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1Cc2ccc(C(F)(F)F)cc2CN1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is WQZLIDNBCUAUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO2.ClH/c19-15-5-1-11(2-6-15)9-23-10-13-7-14(18(20,21)22)4-3-12(13)8-16(23)17(24)25;/h1-7,16H,8-10H2,(H,24,25);1H.
What are the key properties of 2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 389.78 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 71432644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).