3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one

C9H6ClF3O — CID 2781549

IUPAC3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one
SMILESO=C(Cc1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C9H6ClF3O/c10-7-4-2-1-3-6(7)5-8(14)9(11,12)13/h1-4H,5H2
InChIKeyHTVFTIRDIQLOTN-UHFFFAOYSA-N
MW222.59 g/mol
LogP3.01
Rot. Bonds2

About 3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one

3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one (PubChem CID 2781549) has the molecular formula C9H6ClF3O and a molecular weight of 222.59 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one
PubChem CID2781549
Molecular FormulaC9H6ClF3O
Molecular Weight222.59 g/mol
Exact Mass222.01
IUPAC Name3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one
SMILESO=C(Cc1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C9H6ClF3O/c10-7-4-2-1-3-6(7)5-8(14)9(11,12)13/h1-4H,5H2
InChIKeyHTVFTIRDIQLOTN-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one (CID 2781549) is 3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one is O=C(Cc1ccccc1Cl)C(F)(F)F.
What is the InChIKey of 3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one?
The InChIKey is HTVFTIRDIQLOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O/c10-7-4-2-1-3-6(7)5-8(14)9(11,12)13/h1-4H,5H2.
What are the key properties of 3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one?
3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one has a molecular weight of 222.59 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 2781549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).