5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one

C11H9ClF4O — CID 159945901

IUPAC5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one
SMILESO=C(CCCc1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H9ClF4O/c12-8-6-7(4-5-9(8)13)2-1-3-10(17)11(14,15)16/h4-6H,1-3H2
InChIKeyOBMDITLLIXYWBX-UHFFFAOYSA-N
MW268.64 g/mol
LogP3.93
Rot. Bonds4

About 5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one

5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one (PubChem CID 159945901) has the molecular formula C11H9ClF4O and a molecular weight of 268.64 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one
PubChem CID159945901
Molecular FormulaC11H9ClF4O
Molecular Weight268.64 g/mol
Exact Mass268.03
IUPAC Name5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one
SMILESO=C(CCCc1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H9ClF4O/c12-8-6-7(4-5-9(8)13)2-1-3-10(17)11(14,15)16/h4-6H,1-3H2
InChIKeyOBMDITLLIXYWBX-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.64
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one (CID 159945901) is 5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one is O=C(CCCc1ccc(F)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one?
The InChIKey is OBMDITLLIXYWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4O/c12-8-6-7(4-5-9(8)13)2-1-3-10(17)11(14,15)16/h4-6H,1-3H2.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one?
5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one has a molecular weight of 268.64 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-1,1,1-trifluoropentan-2-one is sourced from PubChem (CID 159945901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).