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

C17H15BrF3N — CID 67187345

IUPAC5-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1cccc(CN2CCc3c(Br)cccc3C2)c1
InChIInChI=1S/C17H15BrF3N/c18-16-6-2-4-13-11-22(8-7-15(13)16)10-12-3-1-5-14(9-12)17(19,20)21/h1-6,9H,7-8,10-11H2
InChIKeyTVGYVAWLFBCENS-UHFFFAOYSA-N
MW370.21 g/mol
LogP5.03
Rot. Bonds2

About 5-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

5-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 67187345) has the molecular formula C17H15BrF3N and a molecular weight of 370.21 g/mol. Its IUPAC name is 5-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID67187345
Molecular FormulaC17H15BrF3N
Molecular Weight370.21 g/mol
Exact Mass369.03
IUPAC Name5-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1cccc(CN2CCc3c(Br)cccc3C2)c1
InChIInChI=1S/C17H15BrF3N/c18-16-6-2-4-13-11-22(8-7-15(13)16)10-12-3-1-5-14(9-12)17(19,20)21/h1-6,9H,7-8,10-11H2
InChIKeyTVGYVAWLFBCENS-UHFFFAOYSA-N
XLogP5.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.21
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-Bromo-1,2,3,4-tetrahydrobenzo[h]isoquinoline
CID 16216219
5-Bromo-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 14528785
8-Bromo-7-fluoro-1,2,3,4-tetrahydroisoquinoline
CID 84693243
Cambridge id 5259116
CID 791409
5-Bromo-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 168287417
5-bromo-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 138982108
Cambridge id 5267370
CID 1377227
2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 22200134
5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 138982389
2-benzyl-8-bromo-3,4-dihydro-1H-isoquinoline
CID 21962774
1-(2-Bromobenzyl)-4-[2-(trifluoromethyl)benzyl]piperazine
CID 1126270
1-[(2-Bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 24720523

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 67187345) is 5-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is FC(F)(F)c1cccc(CN2CCc3c(Br)cccc3C2)c1.
What is the InChIKey of 5-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is TVGYVAWLFBCENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3N/c18-16-6-2-4-13-11-22(8-7-15(13)16)10-12-3-1-5-14(9-12)17(19,20)21/h1-6,9H,7-8,10-11H2.
What are the key properties of 5-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
5-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 370.21 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 67187345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).