4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline

C16H15F3N2 — CID 28510065

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline
SMILESNc1ccc(N2CCc3ccccc3C2)cc1C(F)(F)F
InChIInChI=1S/C16H15F3N2/c17-16(18,19)14-9-13(5-6-15(14)20)21-8-7-11-3-1-2-4-12(11)10-21/h1-6,9H,7-8,10,20H2
InChIKeyWXTHGGUZBQLVNK-UHFFFAOYSA-N
MW292.30 g/mol
LogP3.85
Rot. Bonds1

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline

4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline (PubChem CID 28510065) has the molecular formula C16H15F3N2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline
PubChem CID28510065
Molecular FormulaC16H15F3N2
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline
SMILESNc1ccc(N2CCc3ccccc3C2)cc1C(F)(F)F
InChIInChI=1S/C16H15F3N2/c17-16(18,19)14-9-13(5-6-15(14)20)21-8-7-11-3-1-2-4-12(11)10-21/h1-6,9H,7-8,10,20H2
InChIKeyWXTHGGUZBQLVNK-UHFFFAOYSA-N
XLogP3.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.85
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 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline (CID 28510065) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline is Nc1ccc(N2CCc3ccccc3C2)cc1C(F)(F)F.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline?
The InChIKey is WXTHGGUZBQLVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2/c17-16(18,19)14-9-13(5-6-15(14)20)21-8-7-11-3-1-2-4-12(11)10-21/h1-6,9H,7-8,10,20H2.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline has a molecular weight of 292.30 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 28510065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).