1,1,1,5,5,5-hexafluoro-3,3-bis(prop-2-enyl)-2,4-bis(trifluoromethyl)pentane-2,4-diol

C13H12F12O2 — CID 21062434

IUPAC1,1,1,5,5,5-hexafluoro-3,3-bis(prop-2-enyl)-2,4-bis(trifluoromethyl)pentane-2,4-diol
SMILESC=CCC(CC=C)(C(O)(C(F)(F)F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F12O2/c1-3-5-7(6-4-2,8(26,10(14,15)16)11(17,18)19)9(27,12(20,21)22)13(23,24)25/h3-4,26-27H,1-2,5-6H2
InChIKeyFPLGKDVMQAFWMP-UHFFFAOYSA-N
MW428.21 g/mol
LogP4.84
Rot. Bonds6

About 1,1,1,5,5,5-hexafluoro-3,3-bis(prop-2-enyl)-2,4-bis(trifluoromethyl)pentane-2,4-diol

1,1,1,5,5,5-hexafluoro-3,3-bis(prop-2-enyl)-2,4-bis(trifluoromethyl)pentane-2,4-diol (PubChem CID 21062434) has the molecular formula C13H12F12O2 and a molecular weight of 428.21 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoro-3,3-bis(prop-2-enyl)-2,4-bis(trifluoromethyl)pentane-2,4-diol.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoro-3,3-bis(prop-2-enyl)-2,4-bis(trifluoromethyl)pentane-2,4-diol
PubChem CID21062434
Molecular FormulaC13H12F12O2
Molecular Weight428.21 g/mol
Exact Mass428.06
IUPAC Name1,1,1,5,5,5-hexafluoro-3,3-bis(prop-2-enyl)-2,4-bis(trifluoromethyl)pentane-2,4-diol
SMILESC=CCC(CC=C)(C(O)(C(F)(F)F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F12O2/c1-3-5-7(6-4-2,8(26,10(14,15)16)11(17,18)19)9(27,12(20,21)22)13(23,24)25/h3-4,26-27H,1-2,5-6H2
InChIKeyFPLGKDVMQAFWMP-UHFFFAOYSA-N
XLogP4.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.21
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoro-3,3-bis(prop-2-enyl)-2,4-bis(trifluoromethyl)pentane-2,4-diol?
The IUPAC name of 1,1,1,5,5,5-hexafluoro-3,3-bis(prop-2-enyl)-2,4-bis(trifluoromethyl)pentane-2,4-diol (CID 21062434) is 1,1,1,5,5,5-hexafluoro-3,3-bis(prop-2-enyl)-2,4-bis(trifluoromethyl)pentane-2,4-diol.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoro-3,3-bis(prop-2-enyl)-2,4-bis(trifluoromethyl)pentane-2,4-diol?
The canonical SMILES for 1,1,1,5,5,5-hexafluoro-3,3-bis(prop-2-enyl)-2,4-bis(trifluoromethyl)pentane-2,4-diol is C=CCC(CC=C)(C(O)(C(F)(F)F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,5,5,5-hexafluoro-3,3-bis(prop-2-enyl)-2,4-bis(trifluoromethyl)pentane-2,4-diol?
The InChIKey is FPLGKDVMQAFWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F12O2/c1-3-5-7(6-4-2,8(26,10(14,15)16)11(17,18)19)9(27,12(20,21)22)13(23,24)25/h3-4,26-27H,1-2,5-6H2.
What are the key properties of 1,1,1,5,5,5-hexafluoro-3,3-bis(prop-2-enyl)-2,4-bis(trifluoromethyl)pentane-2,4-diol?
1,1,1,5,5,5-hexafluoro-3,3-bis(prop-2-enyl)-2,4-bis(trifluoromethyl)pentane-2,4-diol has a molecular weight of 428.21 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoro-3,3-bis(prop-2-enyl)-2,4-bis(trifluoromethyl)pentane-2,4-diol is sourced from PubChem (CID 21062434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).