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

C18H12Cl3F6N — CID 86675200

IUPAC[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
SMILESNCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H12Cl3F6N/c19-14-6-11(7-15(20)16(14)21)12(17(22,23)24)4-2-9-1-3-10(8-28)13(5-9)18(25,26)27/h1-7,12H,8,28H2/b4-2+
InChIKeyAAAPMMBLANWOBT-DUXPYHPUSA-N
MW462.65 g/mol
LogP7.48
Rot. Bonds4

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

[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine (PubChem CID 86675200) has the molecular formula C18H12Cl3F6N and a molecular weight of 462.65 g/mol. Its IUPAC name is [2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
PubChem CID86675200
Molecular FormulaC18H12Cl3F6N
Molecular Weight462.65 g/mol
Exact Mass460.99
IUPAC Name[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine
SMILESNCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H12Cl3F6N/c19-14-6-11(7-15(20)16(14)21)12(17(22,23)24)4-2-9-1-3-10(8-28)13(5-9)18(25,26)27/h1-7,12H,8,28H2/b4-2+
InChIKeyAAAPMMBLANWOBT-DUXPYHPUSA-N
XLogP7.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 57.48
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-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?
The IUPAC name of [2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine (CID 86675200) is [2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine.
What is the SMILES notation for [2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?
The canonical SMILES for [2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine is NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?
The InChIKey is AAAPMMBLANWOBT-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H12Cl3F6N/c19-14-6-11(7-15(20)16(14)21)12(17(22,23)24)4-2-9-1-3-10(8-28)13(5-9)18(25,26)27/h1-7,12H,8,28H2/b4-2+.
What are the key properties of [2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine?
[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine has a molecular weight of 462.65 g/mol, XLogP of 7.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methanamine is sourced from PubChem (CID 86675200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).