6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

C17H14BrClF3N — CID 139382845

IUPAC6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1ccc(CN2CCc3cc(Br)cc(Cl)c3C2)cc1
InChIInChI=1S/C17H14BrClF3N/c18-14-7-12-5-6-23(10-15(12)16(19)8-14)9-11-1-3-13(4-2-11)17(20,21)22/h1-4,7-8H,5-6,9-10H2
InChIKeyDIRBNVVBZZHKMJ-UHFFFAOYSA-N
MW404.66 g/mol
LogP5.68
Rot. Bonds2

About 6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 139382845) has the molecular formula C17H14BrClF3N and a molecular weight of 404.66 g/mol. Its IUPAC name is 6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID139382845
Molecular FormulaC17H14BrClF3N
Molecular Weight404.66 g/mol
Exact Mass403.00
IUPAC Name6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1ccc(CN2CCc3cc(Br)cc(Cl)c3C2)cc1
InChIInChI=1S/C17H14BrClF3N/c18-14-7-12-5-6-23(10-15(12)16(19)8-14)9-11-1-3-13(4-2-11)17(20,21)22/h1-4,7-8H,5-6,9-10H2
InChIKeyDIRBNVVBZZHKMJ-UHFFFAOYSA-N
XLogP5.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.66
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

(S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 70876787
6-Bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline
CID 116488624
7-Bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline
CID 83900075
7-Bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 137964647
4-(3-Bromophenyl)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 22386903
1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 130119745
6-Bromo-4-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole
CID 150171538
6-Bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 151278709
5-bromo-7-chloro-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 169742293
6-bromo-8-chloro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline
CID 170697627
6-bromo-2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 176884682
1-(4-bromo-2-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 116074671

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 139382845) is 6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is FC(F)(F)c1ccc(CN2CCc3cc(Br)cc(Cl)c3C2)cc1.
What is the InChIKey of 6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is DIRBNVVBZZHKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClF3N/c18-14-7-12-5-6-23(10-15(12)16(19)8-14)9-11-1-3-13(4-2-11)17(20,21)22/h1-4,7-8H,5-6,9-10H2.
What are the key properties of 6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 404.66 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 139382845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).