6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one

C18H11BrClF4NO — CID 155046747

IUPAC6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one
SMILESC=C(C1CN(c2c(F)cccc2Cl)C(=O)c2ccc(Br)cc21)C(F)(F)F
InChIInChI=1S/C18H11BrClF4NO/c1-9(18(22,23)24)13-8-25(16-14(20)3-2-4-15(16)21)17(26)11-6-5-10(19)7-12(11)13/h2-7,13H,1,8H2
InChIKeyHSOAKLSWOHJKLM-UHFFFAOYSA-N
MW448.64 g/mol
LogP6.10
Rot. Bonds2

About 6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one

6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 155046747) has the molecular formula C18H11BrClF4NO and a molecular weight of 448.64 g/mol. Its IUPAC name is 6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID155046747
Molecular FormulaC18H11BrClF4NO
Molecular Weight448.64 g/mol
Exact Mass446.96
IUPAC Name6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one
SMILESC=C(C1CN(c2c(F)cccc2Cl)C(=O)c2ccc(Br)cc21)C(F)(F)F
InChIInChI=1S/C18H11BrClF4NO/c1-9(18(22,23)24)13-8-25(16-14(20)3-2-4-15(16)21)17(26)11-6-5-10(19)7-12(11)13/h2-7,13H,1,8H2
InChIKeyHSOAKLSWOHJKLM-UHFFFAOYSA-N
XLogP6.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-bromo-2-(4-fluorophenyl)-3,4-dihydroisoquinolin-1(2H)-one
CID 59375138
6-Bromo-2-(2-chloro-5-fluorophenyl)-3,4-dihydroisoquinolin-1-one
CID 137373624
4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]benzamide
CID 155046606
6-Bromo-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
CID 155046762
(6-Bromo-4,4-difluoro-2,3-dihydroquinolin-1-yl)-(3-chlorophenyl)methanone
CID 155093112
(6-bromo-3-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(3-chlorophenyl)methanone
CID 155093139
6-Bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one
CID 155209619
4-But-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one
CID 162350084
4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(4,4,4-trifluoro-3-methylbut-2-enyl)benzamide
CID 162350095
2-(2-Chlorophenyl)-7-fluoro-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
CID 162350115
4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(3-methylbut-2-enyl)benzamide
CID 162350143
2-(2-Chloro-6-fluorophenyl)-7-fluoro-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
CID 162350145

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one (CID 155046747) is 6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one is C=C(C1CN(c2c(F)cccc2Cl)C(=O)c2ccc(Br)cc21)C(F)(F)F.
What is the InChIKey of 6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is HSOAKLSWOHJKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClF4NO/c1-9(18(22,23)24)13-8-25(16-14(20)3-2-4-15(16)21)17(26)11-6-5-10(19)7-12(11)13/h2-7,13H,1,8H2.
What are the key properties of 6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one?
6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 448.64 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 155046747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).