5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-amine

C19H15Cl3F3N — CID 86675158

IUPAC5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-amine
SMILESNC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C19H15Cl3F3N/c20-15-8-12(9-16(21)18(15)22)14(19(23,24)25)5-2-10-1-4-13-11(7-10)3-6-17(13)26/h1-2,4-5,7-9,14,17H,3,6,26H2/b5-2+
InChIKeyDJRVFSUWIHQLKX-GORDUTHDSA-N
MW420.69 g/mol
LogP6.95
Rot. Bonds3

About 5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-amine

5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 86675158) has the molecular formula C19H15Cl3F3N and a molecular weight of 420.69 g/mol. Its IUPAC name is 5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-amine
PubChem CID86675158
Molecular FormulaC19H15Cl3F3N
Molecular Weight420.69 g/mol
Exact Mass419.02
IUPAC Name5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-amine
SMILESNC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C19H15Cl3F3N/c20-15-8-12(9-16(21)18(15)22)14(19(23,24)25)5-2-10-1-4-13-11(7-10)3-6-17(13)26/h1-2,4-5,7-9,14,17H,3,6,26H2/b5-2+
InChIKeyDJRVFSUWIHQLKX-GORDUTHDSA-N
XLogP6.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.69
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-amine (CID 86675158) is 5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-amine is NC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21.
What is the InChIKey of 5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-amine?
The InChIKey is DJRVFSUWIHQLKX-GORDUTHDSA-N. The full InChI is InChI=1S/C19H15Cl3F3N/c20-15-8-12(9-16(21)18(15)22)14(19(23,24)25)5-2-10-1-4-13-11(7-10)3-6-17(13)26/h1-2,4-5,7-9,14,17H,3,6,26H2/b5-2+.
What are the key properties of 5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-amine?
5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 420.69 g/mol, XLogP of 6.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 86675158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).