2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-imine

C16H13F3N2 — CID 3440912

IUPAC2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-imine
SMILES[H]/N=C1\Cc2ccccc2CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2/c17-16(18,19)13-6-3-7-14(9-13)21-10-12-5-2-1-4-11(12)8-15(21)20/h1-7,9,20H,8,10H2/b20-15+
InChIKeyYVRMZFZGMAPICY-HMMYKYKNSA-N
MW290.29 g/mol
LogP4.25
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-imine

2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-imine (PubChem CID 3440912) has the molecular formula C16H13F3N2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-imine.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-imine
PubChem CID3440912
Molecular FormulaC16H13F3N2
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-imine
SMILES[H]/N=C1\Cc2ccccc2CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2/c17-16(18,19)13-6-3-7-14(9-13)21-10-12-5-2-1-4-11(12)8-15(21)20/h1-7,9,20H,8,10H2/b20-15+
InChIKeyYVRMZFZGMAPICY-HMMYKYKNSA-N
XLogP4.25
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-imine?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-imine (CID 3440912) is 2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-imine.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-imine?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-imine is [H]/N=C1\Cc2ccccc2CN1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-imine?
The InChIKey is YVRMZFZGMAPICY-HMMYKYKNSA-N. The full InChI is InChI=1S/C16H13F3N2/c17-16(18,19)13-6-3-7-14(9-13)21-10-12-5-2-1-4-11(12)8-15(21)20/h1-7,9,20H,8,10H2/b20-15+.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-imine?
2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-imine has a molecular weight of 290.29 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-imine is sourced from PubChem (CID 3440912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).