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

C17H18F3N3 — CID 21253075

IUPAC2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine
SMILESNc1ccc2c(c1N)CN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C17H18F3N3/c18-17(19,20)13-4-1-11(2-5-13)9-23-8-7-12-3-6-15(21)16(22)14(12)10-23/h1-6H,7-10,21-22H2
InChIKeyRVUXEAIMCGCMOB-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.43
Rot. Bonds2

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

2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine (PubChem CID 21253075) has the molecular formula C17H18F3N3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine
PubChem CID21253075
Molecular FormulaC17H18F3N3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine
SMILESNc1ccc2c(c1N)CN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C17H18F3N3/c18-17(19,20)13-4-1-11(2-5-13)9-23-8-7-12-3-6-15(21)16(22)14(12)10-23/h1-6H,7-10,21-22H2
InChIKeyRVUXEAIMCGCMOB-UHFFFAOYSA-N
XLogP3.43
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Nomifensine
CID 4528
(S)-Nomifensine
CID 55993
(+)-Nomifensine
CID 12884652
AP-24592
CID 46838908
(R)-2,11-Diaminoaporphine
CID 44568534
6-(4-(4-Methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline
CID 53327817
2-Methyl-4-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-8-amine
CID 20269140
4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)aniline
CID 59134564
2,3-Dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 39061
2-methyl-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 24839774
4-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 24839776
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 177642300

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine?
The IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine (CID 21253075) is 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine.
What is the SMILES notation for 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine?
The canonical SMILES for 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine is Nc1ccc2c(c1N)CN(Cc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine?
The InChIKey is RVUXEAIMCGCMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3/c18-17(19,20)13-4-1-11(2-5-13)9-23-8-7-12-3-6-15(21)16(22)14(12)10-23/h1-6H,7-10,21-22H2.
What are the key properties of 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine?
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine has a molecular weight of 321.35 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine is sourced from PubChem (CID 21253075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).