4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-1-ene

C12H12F14O2 — CID 162201778

IUPAC4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-1-ene
SMILESC=CCC(F)(C(F)(F)F)C(F)(F)F.OCC(O)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H7F7O2.C6H5F7/c7-4(5(8,9)10,6(11,12)13)1-3(15)2-14;1-2-3-4(7,5(8,9)10)6(11,12)13/h3,14-15H,1-2H2;2H,1,3H2
InChIKeyZRRJZXJLODWPCJ-UHFFFAOYSA-N
MW454.20 g/mol
LogP4.96
Rot. Bonds5

About 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-1-ene

4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-1-ene (PubChem CID 162201778) has the molecular formula C12H12F14O2 and a molecular weight of 454.20 g/mol. Its IUPAC name is 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-1-ene.

Molecular Properties

Compound Name4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-1-ene
PubChem CID162201778
Molecular FormulaC12H12F14O2
Molecular Weight454.20 g/mol
Exact Mass454.06
IUPAC Name4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-1-ene
SMILESC=CCC(F)(C(F)(F)F)C(F)(F)F.OCC(O)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H7F7O2.C6H5F7/c7-4(5(8,9)10,6(11,12)13)1-3(15)2-14;1-2-3-4(7,5(8,9)10)6(11,12)13/h3,14-15H,1-2H2;2H,1,3H2
InChIKeyZRRJZXJLODWPCJ-UHFFFAOYSA-N
XLogP4.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.20
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol
CID 11752898
1-[2,2-Difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol
CID 21195195
(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hex-5-en-2-ol
CID 53683422
1,1,1-Trifluoro-3-(2,3,3-trifluoroprop-2-enyl)hept-6-en-2-ol
CID 57588703
4-Ethenyl-1,1,1,6,7,7-hexafluorohept-6-en-2-ol
CID 57588710
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
1,1-Difluoro-1-(3-fluoropropoxy)hex-5-en-2-ol;1-fluoropent-4-en-1-ol
CID 167572896
(2S,3S)-1,1-difluorohept-6-ene-2,3-diol
CID 25242735
(2R,3S)-1,1-difluorohept-6-ene-2,3-diol
CID 102039194
1,1,1-Trifluoro-2-(trifluoromethyl)oct-7-en-3-ol
CID 103312528
1,1,1-Trifluoro-2-(trifluoromethyl)hept-6-en-3-ol
CID 103312529
1-(2,2,3,3-Tetrafluoropropoxy)hex-5-en-2-ol
CID 103473916

Frequently Asked Questions

What is the IUPAC name of 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-1-ene?
The IUPAC name of 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-1-ene (CID 162201778) is 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-1-ene.
What is the SMILES notation for 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-1-ene?
The canonical SMILES for 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-1-ene is C=CCC(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;4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-1-ene?
The InChIKey is ZRRJZXJLODWPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F7O2.C6H5F7/c7-4(5(8,9)10,6(11,12)13)1-3(15)2-14;1-2-3-4(7,5(8,9)10)6(11,12)13/h3,14-15H,1-2H2;2H,1,3H2.
What are the key properties of 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-1-ene?
4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-1-ene has a molecular weight of 454.20 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane-1,2-diol;4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-1-ene is sourced from PubChem (CID 162201778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).