1-chloro-1,1,3,3,3-pentafluoropropan-2-one;hydrate

C3H2ClF5O2 — CID 23616285

IUPAC1-chloro-1,1,3,3,3-pentafluoropropan-2-one;hydrate
SMILESO.O=C(C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C3ClF5O.H2O/c4-2(5,6)1(10)3(7,8)9;/h;1H2
InChIKeyCMMNKPFHVMVGQH-UHFFFAOYSA-N
MW200.49 g/mol
LogP1.12
Rot. Bonds1

About 1-chloro-1,1,3,3,3-pentafluoropropan-2-one;hydrate

1-chloro-1,1,3,3,3-pentafluoropropan-2-one;hydrate (PubChem CID 23616285) has the molecular formula C3H2ClF5O2 and a molecular weight of 200.49 g/mol. Its IUPAC name is 1-chloro-1,1,3,3,3-pentafluoropropan-2-one;hydrate.

Molecular Properties

Compound Name1-chloro-1,1,3,3,3-pentafluoropropan-2-one;hydrate
PubChem CID23616285
Molecular FormulaC3H2ClF5O2
Molecular Weight200.49 g/mol
Exact Mass199.97
IUPAC Name1-chloro-1,1,3,3,3-pentafluoropropan-2-one;hydrate
SMILESO.O=C(C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C3ClF5O.H2O/c4-2(5,6)1(10)3(7,8)9;/h;1H2
InChIKeyCMMNKPFHVMVGQH-UHFFFAOYSA-N
XLogP1.12
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.49
LogP ≤ 51.12
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-chloro-1,1,3,3,3-pentafluoropropan-2-one;hydrate?
The IUPAC name of 1-chloro-1,1,3,3,3-pentafluoropropan-2-one;hydrate (CID 23616285) is 1-chloro-1,1,3,3,3-pentafluoropropan-2-one;hydrate.
What is the SMILES notation for 1-chloro-1,1,3,3,3-pentafluoropropan-2-one;hydrate?
The canonical SMILES for 1-chloro-1,1,3,3,3-pentafluoropropan-2-one;hydrate is O.O=C(C(F)(F)F)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1,3,3,3-pentafluoropropan-2-one;hydrate?
The InChIKey is CMMNKPFHVMVGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3ClF5O.H2O/c4-2(5,6)1(10)3(7,8)9;/h;1H2.
What are the key properties of 1-chloro-1,1,3,3,3-pentafluoropropan-2-one;hydrate?
1-chloro-1,1,3,3,3-pentafluoropropan-2-one;hydrate has a molecular weight of 200.49 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1,3,3,3-pentafluoropropan-2-one;hydrate is sourced from PubChem (CID 23616285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).