4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;(E)-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol

C12H12F14O3 — CID 143625324

IUPAC4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;(E)-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol
SMILESOC/C=C/C(F)(C(F)(F)F)C(F)(F)F.OCC(O)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H7F7O2.C6H5F7O/c7-4(5(8,9)10,6(11,12)13)1-3(15)2-14;7-4(2-1-3-14,5(8,9)10)6(11,12)13/h3,14-15H,1-2H2;1-2,14H,3H2/b;2-1+
InChIKeyGEGHFTQHYRVBBK-WLHGVMLRSA-N
MW470.20 g/mol
LogP3.93
Rot. Bonds5

About 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;(E)-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol

4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;(E)-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol (PubChem CID 143625324) has the molecular formula C12H12F14O3 and a molecular weight of 470.20 g/mol. Its IUPAC name is 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;(E)-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol.

Molecular Properties

Compound Name4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;(E)-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol
PubChem CID143625324
Molecular FormulaC12H12F14O3
Molecular Weight470.20 g/mol
Exact Mass470.06
IUPAC Name4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;(E)-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol
SMILESOC/C=C/C(F)(C(F)(F)F)C(F)(F)F.OCC(O)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H7F7O2.C6H5F7O/c7-4(5(8,9)10,6(11,12)13)1-3(15)2-14;7-4(2-1-3-14,5(8,9)10)6(11,12)13/h3,14-15H,1-2H2;1-2,14H,3H2/b;2-1+
InChIKeyGEGHFTQHYRVBBK-WLHGVMLRSA-N
XLogP3.93
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.20
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,6-Difluoro-5-methylcyclohex-3-ene-1,2-diol
CID 130146321
4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-1-ene
CID 162201778
(1S,2S,5R)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol
CID 101364299
(1S,2S,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol
CID 101364301
(1S,2S)-6,6-difluoro-5,5-dimethylcyclohex-3-ene-1,2-diol
CID 102030369
(1R,2R,5R)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol
CID 102170360
(1R,2R,5S)-6,6-difluoro-5-methylcyclohex-3-ene-1,2-diol
CID 102170362
6,6-Difluoro-5,5-dimethylcyclohex-3-ene-1,2-diol
CID 130142737
1-(1,1,2,2,3,3-Hexafluoropropyl)cyclohexa-3,5-diene-1,2-diol
CID 151520727
(Z)-4,5,5,5-tetrafluoro-3-[4,5,5,5-tetrafluoro-1-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-4-(trifluoromethyl)pent-2-en-1-ol
CID 162600133

Frequently Asked Questions

What is the IUPAC name of 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;(E)-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol?
The IUPAC name of 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;(E)-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol (CID 143625324) is 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;(E)-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol.
What is the SMILES notation for 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;(E)-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol?
The canonical SMILES for 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;(E)-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol is OC/C=C/C(F)(C(F)(F)F)C(F)(F)F.OCC(O)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;(E)-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol?
The InChIKey is GEGHFTQHYRVBBK-WLHGVMLRSA-N. The full InChI is InChI=1S/C6H7F7O2.C6H5F7O/c7-4(5(8,9)10,6(11,12)13)1-3(15)2-14;7-4(2-1-3-14,5(8,9)10)6(11,12)13/h3,14-15H,1-2H2;1-2,14H,3H2/b;2-1+.
What are the key properties of 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;(E)-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol?
4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;(E)-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol has a molecular weight of 470.20 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;(E)-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol is sourced from PubChem (CID 143625324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).