3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-2-one

C10H7Cl2F3O — CID 71133679

IUPAC3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-2-one
SMILESCC(=O)C(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H7Cl2F3O/c1-5(16)9(10(13,14)15)6-2-7(11)4-8(12)3-6/h2-4,9H,1H3
InChIKeyJNJZMHDMGPMGMJ-UHFFFAOYSA-N
MW271.07 g/mol
LogP4.23
Rot. Bonds2

About 3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-2-one

3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-2-one (PubChem CID 71133679) has the molecular formula C10H7Cl2F3O and a molecular weight of 271.07 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-2-one
PubChem CID71133679
Molecular FormulaC10H7Cl2F3O
Molecular Weight271.07 g/mol
Exact Mass269.98
IUPAC Name3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-2-one
SMILESCC(=O)C(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H7Cl2F3O/c1-5(16)9(10(13,14)15)6-2-7(11)4-8(12)3-6/h2-4,9H,1H3
InChIKeyJNJZMHDMGPMGMJ-UHFFFAOYSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-2-one?
The IUPAC name of 3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-2-one (CID 71133679) is 3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-2-one.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-2-one?
The canonical SMILES for 3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-2-one is CC(=O)C(c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of 3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-2-one?
The InChIKey is JNJZMHDMGPMGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2F3O/c1-5(16)9(10(13,14)15)6-2-7(11)4-8(12)3-6/h2-4,9H,1H3.
What are the key properties of 3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-2-one?
3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-2-one has a molecular weight of 271.07 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 71133679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).