5-bromo-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline

C16H13BrF3N — CID 59536272

IUPAC5-bromo-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESFC(F)(F)c1ccc(C2NCCc3c(Br)cccc32)cc1
InChIInChI=1S/C16H13BrF3N/c17-14-3-1-2-13-12(14)8-9-21-15(13)10-4-6-11(7-5-10)16(18,19)20/h1-7,15,21H,8-9H2
InChIKeyKNLWLLWLPRYKTC-UHFFFAOYSA-N
MW356.19 g/mol
LogP4.70
Rot. Bonds1

About 5-bromo-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline

5-bromo-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 59536272) has the molecular formula C16H13BrF3N and a molecular weight of 356.19 g/mol. Its IUPAC name is 5-bromo-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-bromo-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID59536272
Molecular FormulaC16H13BrF3N
Molecular Weight356.19 g/mol
Exact Mass355.02
IUPAC Name5-bromo-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESFC(F)(F)c1ccc(C2NCCc3c(Br)cccc32)cc1
InChIInChI=1S/C16H13BrF3N/c17-14-3-1-2-13-12(14)8-9-21-15(13)10-4-6-11(7-5-10)16(18,19)20/h1-7,15,21H,8-9H2
InChIKeyKNLWLLWLPRYKTC-UHFFFAOYSA-N
XLogP4.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-Bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline
CID 5067706
4-Bromo-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene
CID 9904403
7-Bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 44405495
3-Trifluoromethyl-7-bromo-1,2,3,4-tetrahydroisoquinoline
CID 10401405
7-Bromo-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 10514405
(R)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10610273
(S)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10776652
7-Bromo-3-difluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 11500379
7-Bromo-1,2,3,4-tetrahydrobenzo[h]isoquinoline
CID 16216219
7-Bromo-3-ethyl-1,2,3,4-tetrahydroisoquinoline
CID 44405498
(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 1226613
N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]propanamide
CID 118940328

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-bromo-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (CID 59536272) is 5-bromo-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-bromo-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-bromo-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline is FC(F)(F)c1ccc(C2NCCc3c(Br)cccc32)cc1.
What is the InChIKey of 5-bromo-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is KNLWLLWLPRYKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N/c17-14-3-1-2-13-12(14)8-9-21-15(13)10-4-6-11(7-5-10)16(18,19)20/h1-7,15,21H,8-9H2.
What are the key properties of 5-bromo-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?
5-bromo-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 356.19 g/mol, XLogP of 4.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 59536272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).