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

C18H16Cl2F3NO2 — CID 71432641

IUPAC2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1Cc2ccc(C(F)(F)F)cc2CN1Cc1ccccc1Cl
InChIInChI=1S/C18H15ClF3NO2.ClH/c19-15-4-2-1-3-12(15)9-23-10-13-7-14(18(20,21)22)6-5-11(13)8-16(23)17(24)25;/h1-7,16H,8-10H2,(H,24,25);1H
InChIKeyGGSMLAGVRMHXMY-UHFFFAOYSA-N
MW406.23 g/mol
LogP4.79
Rot. Bonds3

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

2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 71432641) has the molecular formula C18H16Cl2F3NO2 and a molecular weight of 406.23 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
PubChem CID71432641
Molecular FormulaC18H16Cl2F3NO2
Molecular Weight406.23 g/mol
Exact Mass405.05
IUPAC Name2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1Cc2ccc(C(F)(F)F)cc2CN1Cc1ccccc1Cl
InChIInChI=1S/C18H15ClF3NO2.ClH/c19-15-4-2-1-3-12(15)9-23-10-13-7-14(18(20,21)22)6-5-11(13)8-16(23)17(24)25;/h1-7,16H,8-10H2,(H,24,25);1H
InChIKeyGGSMLAGVRMHXMY-UHFFFAOYSA-N
XLogP4.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432644
2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432665
(3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440910
(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440862
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17459602
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 154724594
7-chloro-2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432613
[(3S)-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 52950458
(3S)-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895835
(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-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 99929515
7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432572

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride (CID 71432641) is 2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1Cc2ccc(C(F)(F)F)cc2CN1Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is GGSMLAGVRMHXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO2.ClH/c19-15-4-2-1-3-12(15)9-23-10-13-7-14(18(20,21)22)6-5-11(13)8-16(23)17(24)25;/h1-7,16H,8-10H2,(H,24,25);1H.
What are the key properties of 2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 406.23 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 71432641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).