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

C3H2Cl2F4O2 — CID 19804522

IUPAC1,3-dichloro-1,1,3,3-tetrafluoropropan-2-one;hydrate
SMILESO.O=C(C(F)(F)Cl)C(F)(F)Cl
InChIInChI=1S/C3Cl2F4O.H2O/c4-2(6,7)1(10)3(5,8)9;/h;1H2
InChIKeyIBFMADKVGRNGDG-UHFFFAOYSA-N
MW216.94 g/mol
LogP1.39
Rot. Bonds2

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

1,3-dichloro-1,1,3,3-tetrafluoropropan-2-one;hydrate (PubChem CID 19804522) has the molecular formula C3H2Cl2F4O2 and a molecular weight of 216.94 g/mol. Its IUPAC name is 1,3-dichloro-1,1,3,3-tetrafluoropropan-2-one;hydrate.

Molecular Properties

Compound Name1,3-dichloro-1,1,3,3-tetrafluoropropan-2-one;hydrate
PubChem CID19804522
Molecular FormulaC3H2Cl2F4O2
Molecular Weight216.94 g/mol
Exact Mass215.94
IUPAC Name1,3-dichloro-1,1,3,3-tetrafluoropropan-2-one;hydrate
SMILESO.O=C(C(F)(F)Cl)C(F)(F)Cl
InChIInChI=1S/C3Cl2F4O.H2O/c4-2(6,7)1(10)3(5,8)9;/h;1H2
InChIKeyIBFMADKVGRNGDG-UHFFFAOYSA-N
XLogP1.39
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.94
LogP ≤ 51.39
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 1,3-dichloro-1,1,3,3-tetrafluoropropan-2-one;hydrate?
The IUPAC name of 1,3-dichloro-1,1,3,3-tetrafluoropropan-2-one;hydrate (CID 19804522) is 1,3-dichloro-1,1,3,3-tetrafluoropropan-2-one;hydrate.
What is the SMILES notation for 1,3-dichloro-1,1,3,3-tetrafluoropropan-2-one;hydrate?
The canonical SMILES for 1,3-dichloro-1,1,3,3-tetrafluoropropan-2-one;hydrate is O.O=C(C(F)(F)Cl)C(F)(F)Cl.
What is the InChIKey of 1,3-dichloro-1,1,3,3-tetrafluoropropan-2-one;hydrate?
The InChIKey is IBFMADKVGRNGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3Cl2F4O.H2O/c4-2(6,7)1(10)3(5,8)9;/h;1H2.
What are the key properties of 1,3-dichloro-1,1,3,3-tetrafluoropropan-2-one;hydrate?
1,3-dichloro-1,1,3,3-tetrafluoropropan-2-one;hydrate has a molecular weight of 216.94 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-1,1,3,3-tetrafluoropropan-2-one;hydrate is sourced from PubChem (CID 19804522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).