(3E)-4-bromo-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine

C7H7BrF3NO — CID 142152208

IUPAC(3E)-4-bromo-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine
SMILESC=C(N)/C=C(/Br)C(=C)OC(F)(F)F
InChIInChI=1S/C7H7BrF3NO/c1-4(12)3-6(8)5(2)13-7(9,10)11/h3H,1-2,12H2/b6-3+
InChIKeyFRBADVGRCACACC-ZZXKWVIFSA-N
MW258.04 g/mol
LogP2.79
Rot. Bonds3

About (3E)-4-bromo-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine

(3E)-4-bromo-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine (PubChem CID 142152208) has the molecular formula C7H7BrF3NO and a molecular weight of 258.04 g/mol. Its IUPAC name is (3E)-4-bromo-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-4-bromo-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine
PubChem CID142152208
Molecular FormulaC7H7BrF3NO
Molecular Weight258.04 g/mol
Exact Mass256.97
IUPAC Name(3E)-4-bromo-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine
SMILESC=C(N)/C=C(/Br)C(=C)OC(F)(F)F
InChIInChI=1S/C7H7BrF3NO/c1-4(12)3-6(8)5(2)13-7(9,10)11/h3H,1-2,12H2/b6-3+
InChIKeyFRBADVGRCACACC-ZZXKWVIFSA-N
XLogP2.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.04
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-bromo-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-4-bromo-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine (CID 142152208) is (3E)-4-bromo-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-4-bromo-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-4-bromo-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine is C=C(N)/C=C(/Br)C(=C)OC(F)(F)F.
What is the InChIKey of (3E)-4-bromo-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine?
The InChIKey is FRBADVGRCACACC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H7BrF3NO/c1-4(12)3-6(8)5(2)13-7(9,10)11/h3H,1-2,12H2/b6-3+.
What are the key properties of (3E)-4-bromo-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine?
(3E)-4-bromo-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine has a molecular weight of 258.04 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-bromo-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 142152208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).