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

C17H13Cl2F4N — CID 89308708

IUPAC[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine
SMILESNCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1F
InChIInChI=1S/C17H13Cl2F4N/c18-13-6-12(7-14(19)8-13)15(17(21,22)23)4-2-10-1-3-11(9-24)16(20)5-10/h1-8,15H,9,24H2/b4-2+
InChIKeyGNNVHMYPUGJQCA-DUXPYHPUSA-N
MW378.20 g/mol
LogP5.95
Rot. Bonds4

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

[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine (PubChem CID 89308708) has the molecular formula C17H13Cl2F4N and a molecular weight of 378.20 g/mol. Its IUPAC name is [4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine
PubChem CID89308708
Molecular FormulaC17H13Cl2F4N
Molecular Weight378.20 g/mol
Exact Mass377.04
IUPAC Name[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine
SMILESNCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1F
InChIInChI=1S/C17H13Cl2F4N/c18-13-6-12(7-14(19)8-13)15(17(21,22)23)4-2-10-1-3-11(9-24)16(20)5-10/h1-8,15H,9,24H2/b4-2+
InChIKeyGNNVHMYPUGJQCA-DUXPYHPUSA-N
XLogP5.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.20
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine?
The IUPAC name of [4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine (CID 89308708) is [4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine.
What is the SMILES notation for [4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine?
The canonical SMILES for [4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine is NCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1F.
What is the InChIKey of [4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine?
The InChIKey is GNNVHMYPUGJQCA-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H13Cl2F4N/c18-13-6-12(7-14(19)8-13)15(17(21,22)23)4-2-10-1-3-11(9-24)16(20)5-10/h1-8,15H,9,24H2/b4-2+.
What are the key properties of [4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine?
[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine has a molecular weight of 378.20 g/mol, XLogP of 5.95, 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-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine is sourced from PubChem (CID 89308708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).