1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one

C9H6ClF3O — CID 11031469

IUPAC1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClF3O/c10-7-3-1-6(2-4-7)8(14)5-9(11,12)13/h1-4H,5H2
InChIKeyPLTVOBWRGAWZOU-UHFFFAOYSA-N
MW222.59 g/mol
LogP3.48
Rot. Bonds2

About 1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one

1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one (PubChem CID 11031469) has the molecular formula C9H6ClF3O and a molecular weight of 222.59 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one
PubChem CID11031469
Molecular FormulaC9H6ClF3O
Molecular Weight222.59 g/mol
Exact Mass222.01
IUPAC Name1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClF3O/c10-7-3-1-6(2-4-7)8(14)5-9(11,12)13/h1-4H,5H2
InChIKeyPLTVOBWRGAWZOU-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.59
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one (CID 11031469) is 1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one?
The InChIKey is PLTVOBWRGAWZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O/c10-7-3-1-6(2-4-7)8(14)5-9(11,12)13/h1-4H,5H2.
What are the key properties of 1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one?
1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one has a molecular weight of 222.59 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 11031469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).