1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C12H8ClF6NO — CID 118396260

IUPAC1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2cc(Cl)cc(C(F)(F)F)c2C1)C(F)(F)F
InChIInChI=1S/C12H8ClF6NO/c13-7-3-6-1-2-20(10(21)12(17,18)19)5-8(6)9(4-7)11(14,15)16/h3-4H,1-2,5H2
InChIKeyLVTPILVZCINSSM-UHFFFAOYSA-N
MW331.64 g/mol
LogP3.81
Rot. Bonds

About 1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 118396260) has the molecular formula C12H8ClF6NO and a molecular weight of 331.64 g/mol. Its IUPAC name is 1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
PubChem CID118396260
Molecular FormulaC12H8ClF6NO
Molecular Weight331.64 g/mol
Exact Mass331.02
IUPAC Name1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2cc(Cl)cc(C(F)(F)F)c2C1)C(F)(F)F
InChIInChI=1S/C12H8ClF6NO/c13-7-3-6-1-2-20(10(21)12(17,18)19)5-8(6)9(4-7)11(14,15)16/h3-4H,1-2,5H2
InChIKeyLVTPILVZCINSSM-UHFFFAOYSA-N
XLogP3.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 167271379
4-chloro-2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene;ethane
CID 177030925
methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 170083839
1-(7-amino-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 11334950
1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 130119745
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175518066
1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 161249752
5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 166000150
1-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-2,2,2-trifluoroethanone
CID 174349923
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369281

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 118396260) is 1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is O=C(N1CCc2cc(Cl)cc(C(F)(F)F)c2C1)C(F)(F)F.
What is the InChIKey of 1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is LVTPILVZCINSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF6NO/c13-7-3-6-1-2-20(10(21)12(17,18)19)5-8(6)9(4-7)11(14,15)16/h3-4H,1-2,5H2.
What are the key properties of 1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 331.64 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 118396260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).