4-[2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-2,4-diene-1,1-diol

C15H14F6O4 — CID 87293415

IUPAC4-[2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-2,4-diene-1,1-diol
SMILESOC1(O)C=CC(C(C2=CCC(O)(O)C=C2)(C(F)(F)F)C(F)(F)F)=CC1
InChIInChI=1S/C15H14F6O4/c16-14(17,18)13(15(19,20)21,9-1-5-11(22,23)6-2-9)10-3-7-12(24,25)8-4-10/h1-5,7,22-25H,6,8H2
InChIKeyHBIPMCUIQOMMFU-UHFFFAOYSA-N
MW372.26 g/mol
LogP2.23
Rot. Bonds2

About 4-[2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-2,4-diene-1,1-diol

4-[2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-2,4-diene-1,1-diol (PubChem CID 87293415) has the molecular formula C15H14F6O4 and a molecular weight of 372.26 g/mol. Its IUPAC name is 4-[2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name4-[2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-2,4-diene-1,1-diol
PubChem CID87293415
Molecular FormulaC15H14F6O4
Molecular Weight372.26 g/mol
Exact Mass372.08
IUPAC Name4-[2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-2,4-diene-1,1-diol
SMILESOC1(O)C=CC(C(C2=CCC(O)(O)C=C2)(C(F)(F)F)C(F)(F)F)=CC1
InChIInChI=1S/C15H14F6O4/c16-14(17,18)13(15(19,20)21,9-1-5-11(22,23)6-2-9)10-3-7-12(24,25)8-4-10/h1-5,7,22-25H,6,8H2
InChIKeyHBIPMCUIQOMMFU-UHFFFAOYSA-N
XLogP2.23
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 4-[2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-2,4-diene-1,1-diol (CID 87293415) is 4-[2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 4-[2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 4-[2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-2,4-diene-1,1-diol is OC1(O)C=CC(C(C2=CCC(O)(O)C=C2)(C(F)(F)F)C(F)(F)F)=CC1.
What is the InChIKey of 4-[2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-2,4-diene-1,1-diol?
The InChIKey is HBIPMCUIQOMMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6O4/c16-14(17,18)13(15(19,20)21,9-1-5-11(22,23)6-2-9)10-3-7-12(24,25)8-4-10/h1-5,7,22-25H,6,8H2.
What are the key properties of 4-[2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-2,4-diene-1,1-diol?
4-[2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-2,4-diene-1,1-diol has a molecular weight of 372.26 g/mol, XLogP of 2.23, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 87293415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).