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

C17H16BrF3N2 — CID 57158423

IUPAC8-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1ccc(Br)c2c1CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C17H16BrF3N2/c18-15-5-6-16(22)13-7-8-23(10-14(13)15)9-11-1-3-12(4-2-11)17(19,20)21/h1-6H,7-10,22H2
InChIKeyULCLIDBPOPNYMX-UHFFFAOYSA-N
MW385.23 g/mol
LogP4.61
Rot. Bonds2

About 8-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine

8-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 57158423) has the molecular formula C17H16BrF3N2 and a molecular weight of 385.23 g/mol. Its IUPAC name is 8-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name8-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID57158423
Molecular FormulaC17H16BrF3N2
Molecular Weight385.23 g/mol
Exact Mass384.04
IUPAC Name8-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1ccc(Br)c2c1CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C17H16BrF3N2/c18-15-5-6-16(22)13-7-8-23(10-14(13)15)9-11-1-3-12(4-2-11)17(19,20)21/h1-6H,7-10,22H2
InChIKeyULCLIDBPOPNYMX-UHFFFAOYSA-N
XLogP4.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 8-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine (CID 57158423) is 8-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 8-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 8-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine is Nc1ccc(Br)c2c1CCN(Cc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 8-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is ULCLIDBPOPNYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N2/c18-15-5-6-16(22)13-7-8-23(10-14(13)15)9-11-1-3-12(4-2-11)17(19,20)21/h1-6H,7-10,22H2.
What are the key properties of 8-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
8-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 385.23 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 57158423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).