(2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol

C16H16F4O2 — CID 139445363

IUPAC(2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol
SMILESC=C(/C=C(\C)OC(F)(F)F)/C(=C(\C)CO)c1ccc(F)cc1
InChIInChI=1S/C16H16F4O2/c1-10(8-12(3)22-16(18,19)20)15(11(2)9-21)13-4-6-14(17)7-5-13/h4-8,21H,1,9H2,2-3H3/b12-8+,15-11-
InChIKeyVVGIODZCOQYHJS-KJNPNZLNSA-N
MW316.29 g/mol
LogP4.59
Rot. Bonds5

About (2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol

(2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol (PubChem CID 139445363) has the molecular formula C16H16F4O2 and a molecular weight of 316.29 g/mol. Its IUPAC name is (2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol.

Molecular Properties

Compound Name(2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol
PubChem CID139445363
Molecular FormulaC16H16F4O2
Molecular Weight316.29 g/mol
Exact Mass316.11
IUPAC Name(2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol
SMILESC=C(/C=C(\C)OC(F)(F)F)/C(=C(\C)CO)c1ccc(F)cc1
InChIInChI=1S/C16H16F4O2/c1-10(8-12(3)22-16(18,19)20)15(11(2)9-21)13-4-6-14(17)7-5-13/h4-8,21H,1,9H2,2-3H3/b12-8+,15-11-
InChIKeyVVGIODZCOQYHJS-KJNPNZLNSA-N
XLogP4.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 54.59
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 (2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol?
The IUPAC name of (2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol (CID 139445363) is (2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol.
What is the SMILES notation for (2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol?
The canonical SMILES for (2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol is C=C(/C=C(\C)OC(F)(F)F)/C(=C(\C)CO)c1ccc(F)cc1.
What is the InChIKey of (2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol?
The InChIKey is VVGIODZCOQYHJS-KJNPNZLNSA-N. The full InChI is InChI=1S/C16H16F4O2/c1-10(8-12(3)22-16(18,19)20)15(11(2)9-21)13-4-6-14(17)7-5-13/h4-8,21H,1,9H2,2-3H3/b12-8+,15-11-.
What are the key properties of (2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol?
(2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol has a molecular weight of 316.29 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol is sourced from PubChem (CID 139445363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).