1,1,1,3,3-pentafluoropropane-2,2-diol

C3H3F5O2 — CID 14148856

IUPAC1,1,1,3,3-pentafluoropropane-2,2-diol
SMILESOC(O)(C(F)F)C(F)(F)F
InChIInChI=1S/C3H3F5O2/c4-1(5)2(9,10)3(6,7)8/h1,9-10H
InChIKeyMPVRROGVQYARAL-UHFFFAOYSA-N
MW166.04 g/mol
LogP0.49
Rot. Bonds1

About 1,1,1,3,3-pentafluoropropane-2,2-diol

1,1,1,3,3-pentafluoropropane-2,2-diol (PubChem CID 14148856) has the molecular formula C3H3F5O2 and a molecular weight of 166.04 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoropropane-2,2-diol.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoropropane-2,2-diol
PubChem CID14148856
Molecular FormulaC3H3F5O2
Molecular Weight166.04 g/mol
Exact Mass166.01
IUPAC Name1,1,1,3,3-pentafluoropropane-2,2-diol
SMILESOC(O)(C(F)F)C(F)(F)F
InChIInChI=1S/C3H3F5O2/c4-1(5)2(9,10)3(6,7)8/h1,9-10H
InChIKeyMPVRROGVQYARAL-UHFFFAOYSA-N
XLogP0.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.04
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexafluoroacetone Hydrate
CID 69617
1,1,1-Trifluoropropane-2,2-diol
CID 23557269
1,1,1,2,3,3-Hexafluoro-2-propanol
CID 13350568
Pentafluoro isopropanol
CID 21645339
1,1-Difluoropropane-2,2-diol
CID 125484114
(2S)-1,1,1,2,3,3-hexafluoropropan-2-ol
CID 26343944
1,1,1,3-Tetrafluoropropane-2,2-diol
CID 57676653
1,1,1,2,3,3-Hexafluoropropan-2-ol;hydrate
CID 87347981
(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl) hypofluorite
CID 88543467
1,1,1,4,4,4-Hexafluorobutane-2,2-diol
CID 131551760
CID 139503126
CID 139503126
1,2,2,3-Tetrafluoropropane-1,1-diol
CID 141202021

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoropropane-2,2-diol?
The IUPAC name of 1,1,1,3,3-pentafluoropropane-2,2-diol (CID 14148856) is 1,1,1,3,3-pentafluoropropane-2,2-diol.
What is the SMILES notation for 1,1,1,3,3-pentafluoropropane-2,2-diol?
The canonical SMILES for 1,1,1,3,3-pentafluoropropane-2,2-diol is OC(O)(C(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3-pentafluoropropane-2,2-diol?
The InChIKey is MPVRROGVQYARAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F5O2/c4-1(5)2(9,10)3(6,7)8/h1,9-10H.
What are the key properties of 1,1,1,3,3-pentafluoropropane-2,2-diol?
1,1,1,3,3-pentafluoropropane-2,2-diol has a molecular weight of 166.04 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoropropane-2,2-diol is sourced from PubChem (CID 14148856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).