8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine

C17H17BrF3N3 — CID 21253052

IUPAC8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine
SMILESNc1cc(Br)c2c(c1N)CCN(Cc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C17H17BrF3N3/c18-14-7-15(22)16(23)12-4-5-24(9-13(12)14)8-10-2-1-3-11(6-10)17(19,20)21/h1-3,6-7H,4-5,8-9,22-23H2
InChIKeyJVIMMPRQZMKMHT-UHFFFAOYSA-N
MW400.24 g/mol
LogP4.19
Rot. Bonds2

About 8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine

8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine (PubChem CID 21253052) has the molecular formula C17H17BrF3N3 and a molecular weight of 400.24 g/mol. Its IUPAC name is 8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine.

Molecular Properties

Compound Name8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine
PubChem CID21253052
Molecular FormulaC17H17BrF3N3
Molecular Weight400.24 g/mol
Exact Mass399.06
IUPAC Name8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine
SMILESNc1cc(Br)c2c(c1N)CCN(Cc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C17H17BrF3N3/c18-14-7-15(22)16(23)12-4-5-24(9-13(12)14)8-10-2-1-3-11(6-10)17(19,20)21/h1-3,6-7H,4-5,8-9,22-23H2
InChIKeyJVIMMPRQZMKMHT-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'}

Analyze 8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 69267923
5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine
CID 157455387
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine
CID 21253075
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
9-[[3-(trifluoromethyl)phenyl]methyl]-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione
CID 18788226
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
2-(dimethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665774
3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 80677072
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
CID 3325305

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine?
The IUPAC name of 8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine (CID 21253052) is 8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine.
What is the SMILES notation for 8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine?
The canonical SMILES for 8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine is Nc1cc(Br)c2c(c1N)CCN(Cc1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of 8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine?
The InChIKey is JVIMMPRQZMKMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N3/c18-14-7-15(22)16(23)12-4-5-24(9-13(12)14)8-10-2-1-3-11(6-10)17(19,20)21/h1-3,6-7H,4-5,8-9,22-23H2.
What are the key properties of 8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine?
8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-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 8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine is sourced from PubChem (CID 21253052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).