1,1-dichloro-1,3,3,3-tetrafluoropropan-2-one;dihydrate

C3H4Cl2F4O3 — CID 157182838

IUPAC1,1-dichloro-1,3,3,3-tetrafluoropropan-2-one;dihydrate
SMILESO.O.O=C(C(F)(F)F)C(F)(Cl)Cl
InChIInChI=1S/C3Cl2F4O.2H2O/c4-2(5,6)1(10)3(7,8)9;;/h;2*1H2
InChIKeyAOTNOVKENAKLTQ-UHFFFAOYSA-N
MW234.96 g/mol
LogP0.57
Rot. Bonds1

About 1,1-dichloro-1,3,3,3-tetrafluoropropan-2-one;dihydrate

1,1-dichloro-1,3,3,3-tetrafluoropropan-2-one;dihydrate (PubChem CID 157182838) has the molecular formula C3H4Cl2F4O3 and a molecular weight of 234.96 g/mol. Its IUPAC name is 1,1-dichloro-1,3,3,3-tetrafluoropropan-2-one;dihydrate.

Molecular Properties

Compound Name1,1-dichloro-1,3,3,3-tetrafluoropropan-2-one;dihydrate
PubChem CID157182838
Molecular FormulaC3H4Cl2F4O3
Molecular Weight234.96 g/mol
Exact Mass233.95
IUPAC Name1,1-dichloro-1,3,3,3-tetrafluoropropan-2-one;dihydrate
SMILESO.O.O=C(C(F)(F)F)C(F)(Cl)Cl
InChIInChI=1S/C3Cl2F4O.2H2O/c4-2(5,6)1(10)3(7,8)9;;/h;2*1H2
InChIKeyAOTNOVKENAKLTQ-UHFFFAOYSA-N
XLogP0.57
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.96
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-1,3,3,3-tetrafluoropropan-2-one;dihydrate?
The IUPAC name of 1,1-dichloro-1,3,3,3-tetrafluoropropan-2-one;dihydrate (CID 157182838) is 1,1-dichloro-1,3,3,3-tetrafluoropropan-2-one;dihydrate.
What is the SMILES notation for 1,1-dichloro-1,3,3,3-tetrafluoropropan-2-one;dihydrate?
The canonical SMILES for 1,1-dichloro-1,3,3,3-tetrafluoropropan-2-one;dihydrate is O.O.O=C(C(F)(F)F)C(F)(Cl)Cl.
What is the InChIKey of 1,1-dichloro-1,3,3,3-tetrafluoropropan-2-one;dihydrate?
The InChIKey is AOTNOVKENAKLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3Cl2F4O.2H2O/c4-2(5,6)1(10)3(7,8)9;;/h;2*1H2.
What are the key properties of 1,1-dichloro-1,3,3,3-tetrafluoropropan-2-one;dihydrate?
1,1-dichloro-1,3,3,3-tetrafluoropropan-2-one;dihydrate has a molecular weight of 234.96 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-1,3,3,3-tetrafluoropropan-2-one;dihydrate is sourced from PubChem (CID 157182838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).