5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine

C17H17BrF3N3 — CID 54208673

IUPAC5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine
SMILESNc1cc(Br)c2c(c1N)CN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C17H17BrF3N3/c18-14-7-15(22)16(23)13-9-24(6-5-12(13)14)8-10-1-3-11(4-2-10)17(19,20)21/h1-4,7H,5-6,8-9,22-23H2
InChIKeyPUJBJUKCQGGPBL-UHFFFAOYSA-N
MW400.24 g/mol
LogP4.19
Rot. Bonds2

About 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine

5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine (PubChem CID 54208673) has the molecular formula C17H17BrF3N3 and a molecular weight of 400.24 g/mol. Its IUPAC name is 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine.

Molecular Properties

Compound Name5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine
PubChem CID54208673
Molecular FormulaC17H17BrF3N3
Molecular Weight400.24 g/mol
Exact Mass399.06
IUPAC Name5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine
SMILESNc1cc(Br)c2c(c1N)CN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C17H17BrF3N3/c18-14-7-15(22)16(23)13-9-24(6-5-12(13)14)8-10-1-3-11(4-2-10)17(19,20)21/h1-4,7H,5-6,8-9,22-23H2
InChIKeyPUJBJUKCQGGPBL-UHFFFAOYSA-N
XLogP4.19
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine?
The IUPAC name of 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine (CID 54208673) is 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine.
What is the SMILES notation for 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine?
The canonical SMILES for 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine is Nc1cc(Br)c2c(c1N)CN(Cc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine?
The InChIKey is PUJBJUKCQGGPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N3/c18-14-7-15(22)16(23)13-9-24(6-5-12(13)14)8-10-1-3-11(4-2-10)17(19,20)21/h1-4,7H,5-6,8-9,22-23H2.
What are the key properties of 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine?
5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine has a molecular weight of 400.24 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine is sourced from PubChem (CID 54208673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).