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

C17H12BrCl2F4N — CID 89308728

IUPAC[2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
SMILESNCc1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C17H12BrCl2F4N/c18-13-5-9(1-3-10(13)8-25)2-4-12(17(22,23)24)11-6-14(19)16(21)15(20)7-11/h1-7,12H,8,25H2/b4-2+
InChIKeyHPHYJHWZHUGQPB-DUXPYHPUSA-N
MW457.09 g/mol
LogP6.71
Rot. Bonds4

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

[2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine (PubChem CID 89308728) has the molecular formula C17H12BrCl2F4N and a molecular weight of 457.09 g/mol. Its IUPAC name is [2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
PubChem CID89308728
Molecular FormulaC17H12BrCl2F4N
Molecular Weight457.09 g/mol
Exact Mass454.95
IUPAC Name[2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
SMILESNCc1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C17H12BrCl2F4N/c18-13-5-9(1-3-10(13)8-25)2-4-12(17(22,23)24)11-6-14(19)16(21)15(20)7-11/h1-7,12H,8,25H2/b4-2+
InChIKeyHPHYJHWZHUGQPB-DUXPYHPUSA-N
XLogP6.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.09
LogP ≤ 56.71
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 [2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The IUPAC name of [2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine (CID 89308728) is [2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine.
What is the SMILES notation for [2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The canonical SMILES for [2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine is NCc1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of [2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The InChIKey is HPHYJHWZHUGQPB-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H12BrCl2F4N/c18-13-5-9(1-3-10(13)8-25)2-4-12(17(22,23)24)11-6-14(19)16(21)15(20)7-11/h1-7,12H,8,25H2/b4-2+.
What are the key properties of [2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
[2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine has a molecular weight of 457.09 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine is sourced from PubChem (CID 89308728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).