[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine

C17H12Cl2F5N — CID 89308709

IUPAC[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine
SMILESNCc1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1F
InChIInChI=1S/C17H12Cl2F5N/c18-13-6-11(7-14(19)16(13)21)12(17(22,23)24)4-2-9-1-3-10(8-25)15(20)5-9/h1-7,12H,8,25H2/b4-2+
InChIKeyPYGMQYRPLRUACF-DUXPYHPUSA-N
MW396.19 g/mol
LogP6.09
Rot. Bonds4

About [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine

[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine (PubChem CID 89308709) has the molecular formula C17H12Cl2F5N and a molecular weight of 396.19 g/mol. Its IUPAC name is [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine
PubChem CID89308709
Molecular FormulaC17H12Cl2F5N
Molecular Weight396.19 g/mol
Exact Mass395.03
IUPAC Name[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine
SMILESNCc1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1F
InChIInChI=1S/C17H12Cl2F5N/c18-13-6-11(7-14(19)16(13)21)12(17(22,23)24)4-2-9-1-3-10(8-25)15(20)5-9/h1-7,12H,8,25H2/b4-2+
InChIKeyPYGMQYRPLRUACF-DUXPYHPUSA-N
XLogP6.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.19
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine?
The IUPAC name of [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine (CID 89308709) is [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine.
What is the SMILES notation for [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine?
The canonical SMILES for [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine is NCc1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1F.
What is the InChIKey of [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine?
The InChIKey is PYGMQYRPLRUACF-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H12Cl2F5N/c18-13-6-11(7-14(19)16(13)21)12(17(22,23)24)4-2-9-1-3-10(8-25)15(20)5-9/h1-7,12H,8,25H2/b4-2+.
What are the key properties of [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine?
[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine has a molecular weight of 396.19 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine is sourced from PubChem (CID 89308709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).