N,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine

C27H26F3NO — CID 164674663

IUPACN,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine
SMILESC=C[C@@H]1OCc2ccc(C(F)(F)F)cc2[C@@H]1CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H26F3NO/c1-2-26-25(24-15-23(27(28,29)30)14-13-22(24)19-32-26)18-31(16-20-9-5-3-6-10-20)17-21-11-7-4-8-12-21/h2-15,25-26H,1,16-19H2/t25-,26-/m0/s1
InChIKeyKHICSWLKGBVOEN-UIOOFZCWSA-N
MW437.51 g/mol
LogP6.58
Rot. Bonds7

About N,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine

N,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine (PubChem CID 164674663) has the molecular formula C27H26F3NO and a molecular weight of 437.51 g/mol. Its IUPAC name is N,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine.

Molecular Properties

Compound NameN,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine
PubChem CID164674663
Molecular FormulaC27H26F3NO
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC NameN,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine
SMILESC=C[C@@H]1OCc2ccc(C(F)(F)F)cc2[C@@H]1CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H26F3NO/c1-2-26-25(24-15-23(27(28,29)30)14-13-22(24)19-32-26)18-31(16-20-9-5-3-6-10-20)17-21-11-7-4-8-12-21/h2-15,25-26H,1,16-19H2/t25-,26-/m0/s1
InChIKeyKHICSWLKGBVOEN-UIOOFZCWSA-N
XLogP6.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine?
The IUPAC name of N,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine (CID 164674663) is N,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine.
What is the SMILES notation for N,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine?
The canonical SMILES for N,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine is C=C[C@@H]1OCc2ccc(C(F)(F)F)cc2[C@@H]1CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine?
The InChIKey is KHICSWLKGBVOEN-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H26F3NO/c1-2-26-25(24-15-23(27(28,29)30)14-13-22(24)19-32-26)18-31(16-20-9-5-3-6-10-20)17-21-11-7-4-8-12-21/h2-15,25-26H,1,16-19H2/t25-,26-/m0/s1.
What are the key properties of N,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine?
N,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine has a molecular weight of 437.51 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine is sourced from PubChem (CID 164674663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).