(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoro-N-methoxypenta-1,3-dien-1-amine

C13H12BrF4NO — CID 145268163

IUPAC(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoro-N-methoxypenta-1,3-dien-1-amine
SMILESCON/C(=C\C=C(/C)F)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H12BrF4NO/c1-8(15)3-6-12(19-20-2)10-7-9(13(16,17)18)4-5-11(10)14/h3-7,19H,1-2H3/b8-3+,12-6-
InChIKeyZROPSMMKJKGVDT-KGMYDQKRSA-N
MW354.14 g/mol
LogP4.83
Rot. Bonds4

About (1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoro-N-methoxypenta-1,3-dien-1-amine

(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoro-N-methoxypenta-1,3-dien-1-amine (PubChem CID 145268163) has the molecular formula C13H12BrF4NO and a molecular weight of 354.14 g/mol. Its IUPAC name is (1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoro-N-methoxypenta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoro-N-methoxypenta-1,3-dien-1-amine
PubChem CID145268163
Molecular FormulaC13H12BrF4NO
Molecular Weight354.14 g/mol
Exact Mass353.00
IUPAC Name(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoro-N-methoxypenta-1,3-dien-1-amine
SMILESCON/C(=C\C=C(/C)F)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H12BrF4NO/c1-8(15)3-6-12(19-20-2)10-7-9(13(16,17)18)4-5-11(10)14/h3-7,19H,1-2H3/b8-3+,12-6-
InChIKeyZROPSMMKJKGVDT-KGMYDQKRSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoro-N-methoxypenta-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoro-N-methoxypenta-1,3-dien-1-amine (CID 145268163) is (1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoro-N-methoxypenta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoro-N-methoxypenta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoro-N-methoxypenta-1,3-dien-1-amine is CON/C(=C\C=C(/C)F)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of (1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoro-N-methoxypenta-1,3-dien-1-amine?
The InChIKey is ZROPSMMKJKGVDT-KGMYDQKRSA-N. The full InChI is InChI=1S/C13H12BrF4NO/c1-8(15)3-6-12(19-20-2)10-7-9(13(16,17)18)4-5-11(10)14/h3-7,19H,1-2H3/b8-3+,12-6-.
What are the key properties of (1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoro-N-methoxypenta-1,3-dien-1-amine?
(1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoro-N-methoxypenta-1,3-dien-1-amine has a molecular weight of 354.14 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-fluoro-N-methoxypenta-1,3-dien-1-amine is sourced from PubChem (CID 145268163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).