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

C17H13BrCl2F3N — CID 89308673

IUPAC[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
SMILESNCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C17H13BrCl2F3N/c18-16-5-10(1-3-11(16)9-24)2-4-15(17(21,22)23)12-6-13(19)8-14(20)7-12/h1-8,15H,9,24H2/b4-2+
InChIKeyKKAZTEPOSUCDLW-DUXPYHPUSA-N
MW439.10 g/mol
LogP6.57
Rot. Bonds4

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

[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine (PubChem CID 89308673) has the molecular formula C17H13BrCl2F3N and a molecular weight of 439.10 g/mol. Its IUPAC name is [2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
PubChem CID89308673
Molecular FormulaC17H13BrCl2F3N
Molecular Weight439.10 g/mol
Exact Mass436.96
IUPAC Name[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
SMILESNCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C17H13BrCl2F3N/c18-16-5-10(1-3-11(16)9-24)2-4-15(17(21,22)23)12-6-13(19)8-14(20)7-12/h1-8,15H,9,24H2/b4-2+
InChIKeyKKAZTEPOSUCDLW-DUXPYHPUSA-N
XLogP6.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.10
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-aminomethyl-3-bromophenyl)-4-(3,5-dichlorophenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrole
CID 58092109
(E)-(2-chloro-4-(3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-en-1-yl)phenyl)methanamine
CID 86675181
[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
CID 89308643
[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 89308671
[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 89308702
[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine
CID 89308708
[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine
CID 89308709
[2-bromo-4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 89308723
[2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 89308728
[2-Chloro-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 123142465
[4-[3-(3,5-Dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine
CID 123174349
[2-Bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 123353205

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The IUPAC name of [2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine (CID 89308673) is [2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine.
What is the SMILES notation for [2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The canonical SMILES for [2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine is NCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of [2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
The InChIKey is KKAZTEPOSUCDLW-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H13BrCl2F3N/c18-16-5-10(1-3-11(16)9-24)2-4-15(17(21,22)23)12-6-13(19)8-14(20)7-12/h1-8,15H,9,24H2/b4-2+.
What are the key properties of [2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine?
[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine has a molecular weight of 439.10 g/mol, XLogP of 6.57, 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-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine is sourced from PubChem (CID 89308673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).