1-(3-chloro-4-fluorophenyl)ethanone

C8H6ClFO — CID 520422

IUPAC1-(3-chloro-4-fluorophenyl)ethanone
SMILESCC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H6ClFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3
InChIKeyPCJPESKRPOTNGU-UHFFFAOYSA-N
MW172.59 g/mol
LogP2.68
Rot. Bonds1

About 1-(3-chloro-4-fluorophenyl)ethanone

1-(3-chloro-4-fluorophenyl)ethanone (PubChem CID 520422) has the molecular formula C8H6ClFO and a molecular weight of 172.59 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)ethanone
PubChem CID520422
Molecular FormulaC8H6ClFO
Molecular Weight172.59 g/mol
Exact Mass172.01
IUPAC Name1-(3-chloro-4-fluorophenyl)ethanone
SMILESCC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H6ClFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3
InChIKeyPCJPESKRPOTNGU-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.59
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)ethanone?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)ethanone (CID 520422) is 1-(3-chloro-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)ethanone?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)ethanone is CC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)ethanone?
The InChIKey is PCJPESKRPOTNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)ethanone?
1-(3-chloro-4-fluorophenyl)ethanone has a molecular weight of 172.59 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)ethanone is sourced from PubChem (CID 520422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).