[2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine

C17H12BrCl3F3N — CID 123525976

IUPAC[2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
SMILESNCc1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C17H12BrCl3F3N/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
InChIKeyVHVUAHKCLVLGAO-UHFFFAOYSA-N
MW473.55 g/mol
LogP7.23
Rot. Bonds4

About [2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine

[2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine (PubChem CID 123525976) has the molecular formula C17H12BrCl3F3N and a molecular weight of 473.55 g/mol. Its IUPAC name is [2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
PubChem CID123525976
Molecular FormulaC17H12BrCl3F3N
Molecular Weight473.55 g/mol
Exact Mass470.92
IUPAC Name[2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
SMILESNCc1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C17H12BrCl3F3N/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
InChIKeyVHVUAHKCLVLGAO-UHFFFAOYSA-N
XLogP7.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 57.23
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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Related Compounds

(E)-(2-chloro-4-(3-(3,4,5-trichlorophenyl)-4,4,4-trifluorobut-1-en-1-yl)phenyl)methanamine
CID 86675206
2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 89306287
[2-chloro-4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 89308641
[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
CID 89308643
[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
CID 89308659
[2-fluoro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
CID 89308667
[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 89308673
[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
[4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 89308796
[4-[(E)-3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methanamine
CID 89308797
1-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylurea
CID 89309720

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?
The IUPAC name of [2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine (CID 123525976) is [2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine.
What is the SMILES notation for [2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?
The canonical SMILES for [2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine is NCc1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of [2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?
The InChIKey is VHVUAHKCLVLGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl3F3N/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.
What are the key properties of [2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?
[2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine has a molecular weight of 473.55 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine is sourced from PubChem (CID 123525976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).