[3,5-difluoro-4-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxycyclohexa-1,5-dien-1-yl]methanol

C15H15F5O2 — CID 162576017

IUPAC[3,5-difluoro-4-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxycyclohexa-1,5-dien-1-yl]methanol
SMILESC=C(/C=C\C(=C/C)OC1C(F)=CC(CO)=CC1F)C(F)(F)F
InChIInChI=1S/C15H15F5O2/c1-3-11(5-4-9(2)15(18,19)20)22-14-12(16)6-10(8-21)7-13(14)17/h3-7,12,14,21H,2,8H2,1H3/b5-4-,11-3+
InChIKeyHODFARDJVVANGB-NEPXUXLISA-N
MW322.27 g/mol
LogP4.07
Rot. Bonds5

About [3,5-difluoro-4-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxycyclohexa-1,5-dien-1-yl]methanol

[3,5-difluoro-4-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxycyclohexa-1,5-dien-1-yl]methanol (PubChem CID 162576017) has the molecular formula C15H15F5O2 and a molecular weight of 322.27 g/mol. Its IUPAC name is [3,5-difluoro-4-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxycyclohexa-1,5-dien-1-yl]methanol.

Molecular Properties

Compound Name[3,5-difluoro-4-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxycyclohexa-1,5-dien-1-yl]methanol
PubChem CID162576017
Molecular FormulaC15H15F5O2
Molecular Weight322.27 g/mol
Exact Mass322.10
IUPAC Name[3,5-difluoro-4-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxycyclohexa-1,5-dien-1-yl]methanol
SMILESC=C(/C=C\C(=C/C)OC1C(F)=CC(CO)=CC1F)C(F)(F)F
InChIInChI=1S/C15H15F5O2/c1-3-11(5-4-9(2)15(18,19)20)22-14-12(16)6-10(8-21)7-13(14)17/h3-7,12,14,21H,2,8H2,1H3/b5-4-,11-3+
InChIKeyHODFARDJVVANGB-NEPXUXLISA-N
XLogP4.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 54.07
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 [3,5-difluoro-4-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxycyclohexa-1,5-dien-1-yl]methanol?
The IUPAC name of [3,5-difluoro-4-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxycyclohexa-1,5-dien-1-yl]methanol (CID 162576017) is [3,5-difluoro-4-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxycyclohexa-1,5-dien-1-yl]methanol.
What is the SMILES notation for [3,5-difluoro-4-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxycyclohexa-1,5-dien-1-yl]methanol?
The canonical SMILES for [3,5-difluoro-4-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxycyclohexa-1,5-dien-1-yl]methanol is C=C(/C=C\C(=C/C)OC1C(F)=CC(CO)=CC1F)C(F)(F)F.
What is the InChIKey of [3,5-difluoro-4-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxycyclohexa-1,5-dien-1-yl]methanol?
The InChIKey is HODFARDJVVANGB-NEPXUXLISA-N. The full InChI is InChI=1S/C15H15F5O2/c1-3-11(5-4-9(2)15(18,19)20)22-14-12(16)6-10(8-21)7-13(14)17/h3-7,12,14,21H,2,8H2,1H3/b5-4-,11-3+.
What are the key properties of [3,5-difluoro-4-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxycyclohexa-1,5-dien-1-yl]methanol?
[3,5-difluoro-4-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxycyclohexa-1,5-dien-1-yl]methanol has a molecular weight of 322.27 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxycyclohexa-1,5-dien-1-yl]methanol is sourced from PubChem (CID 162576017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).