7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one

C10H7ClF3NO — CID 86084821

IUPAC7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NC(C(F)(F)F)Cc2ccc(Cl)cc21
InChIInChI=1S/C10H7ClF3NO/c11-6-2-1-5-3-8(10(12,13)14)15-9(16)7(5)4-6/h1-2,4,8H,3H2,(H,15,16)
InChIKeyNFZRJYYJWBVONB-UHFFFAOYSA-N
MW249.62 g/mol
LogP2.56
Rot. Bonds

About 7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one

7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 86084821) has the molecular formula C10H7ClF3NO and a molecular weight of 249.62 g/mol. Its IUPAC name is 7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID86084821
Molecular FormulaC10H7ClF3NO
Molecular Weight249.62 g/mol
Exact Mass249.02
IUPAC Name7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NC(C(F)(F)F)Cc2ccc(Cl)cc21
InChIInChI=1S/C10H7ClF3NO/c11-6-2-1-5-3-8(10(12,13)14)15-9(16)7(5)4-6/h1-2,4,8H,3H2,(H,15,16)
InChIKeyNFZRJYYJWBVONB-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.62
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-Chloro-1,2,3,4-tetrahydroisoquinolin-1-one
CID 18672397
(11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 24826788
(R)-8-Chloro-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6(2H)-one
CID 24826868
(R)-9-chloro-1,2,3,4,11,11a-hexahydro-pyrazino[1,2-b]isoquinolin-6-one
CID 58911604
3,4-dichloro-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzamide
CID 137541786
4-chloro-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzamide
CID 137541794
3-chloro-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzamide
CID 137541808
2-chloro-N-(1-propan-2-ylpiperidin-4-yl)-6-(trifluoromethyl)benzamide
CID 155522266
1-(4-chlorophenyl)-1,4-dihydro-3(2H)-isoquinolinone
CID 2818272
N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-(trifluoromethyl)benzamide
CID 23723471
(13aS)-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 168278139
(13aR)-11-chloro-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 168292362

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 86084821) is 7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one is O=C1NC(C(F)(F)F)Cc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is NFZRJYYJWBVONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO/c11-6-2-1-5-3-8(10(12,13)14)15-9(16)7(5)4-6/h1-2,4,8H,3H2,(H,15,16).
What are the key properties of 7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one?
7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 249.62 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 86084821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).