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

C16H10BrCl3F3N — CID 151517274

IUPAC2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]aniline
SMILESNc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C16H10BrCl3F3N/c17-11-5-8(2-4-14(11)24)1-3-10(16(21,22)23)9-6-12(18)15(20)13(19)7-9/h1-7,10H,24H2/b3-1+
InChIKeyPTSMQXQVYGSSNT-HNQUOIGGSA-N
MW459.52 g/mol
LogP7.35
Rot. Bonds3

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

2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]aniline (PubChem CID 151517274) has the molecular formula C16H10BrCl3F3N and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]aniline.

Molecular Properties

Compound Name2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]aniline
PubChem CID151517274
Molecular FormulaC16H10BrCl3F3N
Molecular Weight459.52 g/mol
Exact Mass456.90
IUPAC Name2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]aniline
SMILESNc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C16H10BrCl3F3N/c17-11-5-8(2-4-14(11)24)1-3-10(16(21,22)23)9-6-12(18)15(20)13(19)7-9/h1-7,10H,24H2/b3-1+
InChIKeyPTSMQXQVYGSSNT-HNQUOIGGSA-N
XLogP7.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]aniline?
The IUPAC name of 2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]aniline (CID 151517274) is 2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]aniline.
What is the SMILES notation for 2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]aniline?
The canonical SMILES for 2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]aniline is Nc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]aniline?
The InChIKey is PTSMQXQVYGSSNT-HNQUOIGGSA-N. The full InChI is InChI=1S/C16H10BrCl3F3N/c17-11-5-8(2-4-14(11)24)1-3-10(16(21,22)23)9-6-12(18)15(20)13(19)7-9/h1-7,10H,24H2/b3-1+.
What are the key properties of 2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]aniline?
2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]aniline has a molecular weight of 459.52 g/mol, XLogP of 7.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]aniline is sourced from PubChem (CID 151517274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).