1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

C11H9ClF3NO — CID 53415728

IUPAC1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2c(Cl)cccc2C1)C(F)(F)F
InChIInChI=1S/C11H9ClF3NO/c12-9-3-1-2-7-6-16(5-4-8(7)9)10(17)11(13,14)15/h1-3H,4-6H2
InChIKeyGARIOQCSDKZSAS-UHFFFAOYSA-N
MW263.65 g/mol
LogP2.79
Rot. Bonds

About 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 53415728) has the molecular formula C11H9ClF3NO and a molecular weight of 263.65 g/mol. Its IUPAC name is 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID53415728
Molecular FormulaC11H9ClF3NO
Molecular Weight263.65 g/mol
Exact Mass263.03
IUPAC Name1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2c(Cl)cccc2C1)C(F)(F)F
InChIInChI=1S/C11H9ClF3NO/c12-9-3-1-2-7-6-16(5-4-8(7)9)10(17)11(13,14)15/h1-3H,4-6H2
InChIKeyGARIOQCSDKZSAS-UHFFFAOYSA-N
XLogP2.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.65
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 895955
2-(Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline
CID 615216
3-Chloro-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
CID 246427
2-(3-chlorophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134795343
1-(3-chlorobenzyl)-5-(trifluoromethyl)pyridin-2(1H)-one
CID 49822130
1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 170736162
1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 97007024
2,2,2-Trifluoro-1-(4-methylidene-1,3-dihydroisoquinolin-2-yl)ethanone
CID 56964848
2-(Trifluoroacetyl)-6,7-dichloro-1,2,3,4-tetrahydroisoquinoline
CID 57692450
1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 101994676
1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 101994677
2,2,2-trifluoro-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 176027316

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 53415728) is 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is O=C(N1CCc2c(Cl)cccc2C1)C(F)(F)F.
What is the InChIKey of 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is GARIOQCSDKZSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO/c12-9-3-1-2-7-6-16(5-4-8(7)9)10(17)11(13,14)15/h1-3H,4-6H2.
What are the key properties of 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 263.65 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 53415728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).