1-[8-chloro-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C12H8ClF6NO — CID 129021501

IUPAC1-[8-chloro-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2c(C(F)(F)F)ccc(Cl)c2C1)C(F)(F)F
InChIInChI=1S/C12H8ClF6NO/c13-9-2-1-8(11(14,15)16)6-3-4-20(5-7(6)9)10(21)12(17,18)19/h1-2H,3-5H2
InChIKeyZRCPJEZPJCZTAJ-UHFFFAOYSA-N
MW331.64 g/mol
LogP3.81
Rot. Bonds

About 1-[8-chloro-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[8-chloro-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 129021501) has the molecular formula C12H8ClF6NO and a molecular weight of 331.64 g/mol. Its IUPAC name is 1-[8-chloro-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[8-chloro-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
PubChem CID129021501
Molecular FormulaC12H8ClF6NO
Molecular Weight331.64 g/mol
Exact Mass331.02
IUPAC Name1-[8-chloro-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2c(C(F)(F)F)ccc(Cl)c2C1)C(F)(F)F
InChIInChI=1S/C12H8ClF6NO/c13-9-2-1-8(11(14,15)16)6-3-4-20(5-7(6)9)10(21)12(17,18)19/h1-2H,3-5H2
InChIKeyZRCPJEZPJCZTAJ-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-[8-chloro-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

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-(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
1-(5-Chloro-3,4-dihydro-2(1H)-isoquinolinyl)-2,2,2-trifluoroethanone
CID 53415728
7,8-Dichlorotetrahydroisoquinoline, PFP
CID 599157
7,8-Dichlorotetrahydroisoquinoline, HFB
CID 633925
5-Pentafluoroethyl-2-trifluoroacetyl-1,2,3,4-tetrahydroisoquinoline
CID 18414282
2,2,2-trifluoro-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 18414341
7-Chloro-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 21393829
1-[5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 49787508

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[8-chloro-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 129021501) is 1-[8-chloro-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[8-chloro-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[8-chloro-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is O=C(N1CCc2c(C(F)(F)F)ccc(Cl)c2C1)C(F)(F)F.
What is the InChIKey of 1-[8-chloro-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is ZRCPJEZPJCZTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF6NO/c13-9-2-1-8(11(14,15)16)6-3-4-20(5-7(6)9)10(21)12(17,18)19/h1-2H,3-5H2.
What are the key properties of 1-[8-chloro-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
1-[8-chloro-5-(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-[8-chloro-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 129021501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).