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

C7H6BrF3O2 — CID 178055051

IUPAC(3E)-5-bromo-3-(trifluoromethoxy)hexa-1,3,5-trien-2-ol
SMILESC=C(Br)/C=C(/OC(F)(F)F)C(=C)O
InChIInChI=1S/C7H6BrF3O2/c1-4(8)3-6(5(2)12)13-7(9,10)11/h3,12H,1-2H2/b6-3+
InChIKeyFTKKXJWPRYSCJE-ZZXKWVIFSA-N
MW259.02 g/mol
LogP3.39
Rot. Bonds3

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

(3E)-5-bromo-3-(trifluoromethoxy)hexa-1,3,5-trien-2-ol (PubChem CID 178055051) has the molecular formula C7H6BrF3O2 and a molecular weight of 259.02 g/mol. Its IUPAC name is (3E)-5-bromo-3-(trifluoromethoxy)hexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3E)-5-bromo-3-(trifluoromethoxy)hexa-1,3,5-trien-2-ol
PubChem CID178055051
Molecular FormulaC7H6BrF3O2
Molecular Weight259.02 g/mol
Exact Mass257.95
IUPAC Name(3E)-5-bromo-3-(trifluoromethoxy)hexa-1,3,5-trien-2-ol
SMILESC=C(Br)/C=C(/OC(F)(F)F)C(=C)O
InChIInChI=1S/C7H6BrF3O2/c1-4(8)3-6(5(2)12)13-7(9,10)11/h3,12H,1-2H2/b6-3+
InChIKeyFTKKXJWPRYSCJE-ZZXKWVIFSA-N
XLogP3.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.02
LogP ≤ 53.39
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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Related Compounds

(3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol
CID 171072212
(3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene
CID 135268108
2-(trifluoromethoxy)but-1-ene
CID 90210903
(3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid
CID 144580682
2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine
CID 155697944
(3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol
CID 142042475
(3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene
CID 177209308
trifluoromethyl prop-2-enoate
CID 10197737
(4Z)-4-(2-bromoprop-2-enylidene)hex-5-ene-1,5-diol
CID 155300456
1,2-difluoro-1,2-bis(trifluoromethoxy)ethene
CID 86055919
(3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine
CID 155582876
(3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene
CID 145431433

Frequently Asked Questions

What is the IUPAC name of (3E)-5-bromo-3-(trifluoromethoxy)hexa-1,3,5-trien-2-ol?
The IUPAC name of (3E)-5-bromo-3-(trifluoromethoxy)hexa-1,3,5-trien-2-ol (CID 178055051) is (3E)-5-bromo-3-(trifluoromethoxy)hexa-1,3,5-trien-2-ol.
What is the SMILES notation for (3E)-5-bromo-3-(trifluoromethoxy)hexa-1,3,5-trien-2-ol?
The canonical SMILES for (3E)-5-bromo-3-(trifluoromethoxy)hexa-1,3,5-trien-2-ol is C=C(Br)/C=C(/OC(F)(F)F)C(=C)O.
What is the InChIKey of (3E)-5-bromo-3-(trifluoromethoxy)hexa-1,3,5-trien-2-ol?
The InChIKey is FTKKXJWPRYSCJE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H6BrF3O2/c1-4(8)3-6(5(2)12)13-7(9,10)11/h3,12H,1-2H2/b6-3+.
What are the key properties of (3E)-5-bromo-3-(trifluoromethoxy)hexa-1,3,5-trien-2-ol?
(3E)-5-bromo-3-(trifluoromethoxy)hexa-1,3,5-trien-2-ol has a molecular weight of 259.02 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-bromo-3-(trifluoromethoxy)hexa-1,3,5-trien-2-ol is sourced from PubChem (CID 178055051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).