1,1,1,3-tetrafluoropropan-2-one;hydrate

C3H4F4O2 — CID 87581262

IUPAC1,1,1,3-tetrafluoropropan-2-one;hydrate
SMILESO.O=C(CF)C(F)(F)F
InChIInChI=1S/C3H2F4O.H2O/c4-1-2(8)3(5,6)7;/h1H2;1H2
InChIKeyIMKSXWYOLVOLGX-UHFFFAOYSA-N
MW148.05 g/mol
LogP0.26
Rot. Bonds1

About 1,1,1,3-tetrafluoropropan-2-one;hydrate

1,1,1,3-tetrafluoropropan-2-one;hydrate (PubChem CID 87581262) has the molecular formula C3H4F4O2 and a molecular weight of 148.05 g/mol. Its IUPAC name is 1,1,1,3-tetrafluoropropan-2-one;hydrate.

Molecular Properties

Compound Name1,1,1,3-tetrafluoropropan-2-one;hydrate
PubChem CID87581262
Molecular FormulaC3H4F4O2
Molecular Weight148.05 g/mol
Exact Mass148.01
IUPAC Name1,1,1,3-tetrafluoropropan-2-one;hydrate
SMILESO.O=C(CF)C(F)(F)F
InChIInChI=1S/C3H2F4O.H2O/c4-1-2(8)3(5,6)7;/h1H2;1H2
InChIKeyIMKSXWYOLVOLGX-UHFFFAOYSA-N
XLogP0.26
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.05
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,1-dichloro-1,3-difluoropropan-2-one
CID 139922174
copper;1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 15360935
calcium;1,1,1,5,5,5-hexafluoropentane-2,4-dione;hydride
CID 173351670
1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one
CID 175056304
(3,3,3-trifluoro-2-oxopropyl) hypofluorite
CID 22889463
5,5,5-trifluoro-4-oxopentanoic acid
CID 20543330
tetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+)
CID 175507509
CID 10250683
CID 10250683
(4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate
CID 87675460
1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one
CID 22388928
samarium;1,1,1-trifluoropentane-2,4-dione
CID 174544017
1,1,1-trifluoropentane-2,4-dione;zirconium
CID 87257091

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3-tetrafluoropropan-2-one;hydrate?
The IUPAC name of 1,1,1,3-tetrafluoropropan-2-one;hydrate (CID 87581262) is 1,1,1,3-tetrafluoropropan-2-one;hydrate.
What is the SMILES notation for 1,1,1,3-tetrafluoropropan-2-one;hydrate?
The canonical SMILES for 1,1,1,3-tetrafluoropropan-2-one;hydrate is O.O=C(CF)C(F)(F)F.
What is the InChIKey of 1,1,1,3-tetrafluoropropan-2-one;hydrate?
The InChIKey is IMKSXWYOLVOLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F4O.H2O/c4-1-2(8)3(5,6)7;/h1H2;1H2.
What are the key properties of 1,1,1,3-tetrafluoropropan-2-one;hydrate?
1,1,1,3-tetrafluoropropan-2-one;hydrate has a molecular weight of 148.05 g/mol, XLogP of 0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3-tetrafluoropropan-2-one;hydrate is sourced from PubChem (CID 87581262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).