2-benzyl-3-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-isoquinolin-1-one

C17H16F3NO2 — CID 11381711

IUPAC2-benzyl-3-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-isoquinolin-1-one
SMILESO=C1C2=CCCC=C2CC(O)(C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C17H16F3NO2/c18-17(19,20)16(23)10-13-8-4-5-9-14(13)15(22)21(16)11-12-6-2-1-3-7-12/h1-3,6-9,23H,4-5,10-11H2
InChIKeyGOXJUGYVCMRXDK-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.32
Rot. Bonds2

About 2-benzyl-3-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-isoquinolin-1-one

2-benzyl-3-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-isoquinolin-1-one (PubChem CID 11381711) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-benzyl-3-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-isoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-3-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-isoquinolin-1-one
PubChem CID11381711
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name2-benzyl-3-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-isoquinolin-1-one
SMILESO=C1C2=CCCC=C2CC(O)(C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C17H16F3NO2/c18-17(19,20)16(23)10-13-8-4-5-9-14(13)15(22)21(16)11-12-6-2-1-3-7-12/h1-3,6-9,23H,4-5,10-11H2
InChIKeyGOXJUGYVCMRXDK-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-1-benzyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 98042329
(3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one
CID 139095353
1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone
CID 4742946
1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid
CID 162605389
(2R)-1,2-dibenzyl-4-oxoazetidine-2-carboxylic acid
CID 86338341
3-benzyl-2-methylidene-4-phenyl-1,3-thiazolidin-4-ol
CID 139469582
3-phenyl-1-(trifluoromethyl)cyclohex-3-en-1-ol
CID 14489464
(4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one
CID 11887386
2-(1-benzyl-4-hydroxypiperidin-4-yl)-2,2-difluoroacetic acid
CID 62399064
1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155862188
1-benzyl-2,2-dimethyl-3H-quinolin-4-one
CID 139227185
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)cyclohex-2-en-1-one
CID 67129694

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-isoquinolin-1-one?
The IUPAC name of 2-benzyl-3-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-isoquinolin-1-one (CID 11381711) is 2-benzyl-3-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-isoquinolin-1-one.
What is the SMILES notation for 2-benzyl-3-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-isoquinolin-1-one?
The canonical SMILES for 2-benzyl-3-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-isoquinolin-1-one is O=C1C2=CCCC=C2CC(O)(C(F)(F)F)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-isoquinolin-1-one?
The InChIKey is GOXJUGYVCMRXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c18-17(19,20)16(23)10-13-8-4-5-9-14(13)15(22)21(16)11-12-6-2-1-3-7-12/h1-3,6-9,23H,4-5,10-11H2.
What are the key properties of 2-benzyl-3-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-isoquinolin-1-one?
2-benzyl-3-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-isoquinolin-1-one has a molecular weight of 323.31 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-isoquinolin-1-one is sourced from PubChem (CID 11381711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).