1-(4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one

C9H4ClF5O — CID 2757834

IUPAC1-(4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one
SMILESO=C(c1ccc(Cl)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4ClF5O/c10-6-3-1-5(2-4-6)7(16)8(11,12)9(13,14)15/h1-4H
InChIKeySVCOUMOZVHFUSG-UHFFFAOYSA-N
MW258.57 g/mol
LogP3.72
Rot. Bonds2

About 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one

1-(4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one (PubChem CID 2757834) has the molecular formula C9H4ClF5O and a molecular weight of 258.57 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one
PubChem CID2757834
Molecular FormulaC9H4ClF5O
Molecular Weight258.57 g/mol
Exact Mass257.99
IUPAC Name1-(4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one
SMILESO=C(c1ccc(Cl)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4ClF5O/c10-6-3-1-5(2-4-6)7(16)8(11,12)9(13,14)15/h1-4H
InChIKeySVCOUMOZVHFUSG-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.57
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one (CID 2757834) is 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one is O=C(c1ccc(Cl)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one?
The InChIKey is SVCOUMOZVHFUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF5O/c10-6-3-1-5(2-4-6)7(16)8(11,12)9(13,14)15/h1-4H.
What are the key properties of 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one?
1-(4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one has a molecular weight of 258.57 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one is sourced from PubChem (CID 2757834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).