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'}

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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).