2-(4-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethanone

C13H14ClFO2 — CID 107890629

IUPAC2-(4-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethanone
SMILESO=C(Cc1ccc(Cl)c(F)c1)C1CCCCO1
InChIInChI=1S/C13H14ClFO2/c14-10-5-4-9(7-11(10)15)8-12(16)13-3-1-2-6-17-13/h4-5,7,13H,1-3,6,8H2
InChIKeyKIZYDZYHWMGALT-UHFFFAOYSA-N
MW256.70 g/mol
LogP3.16
Rot. Bonds3

About 2-(4-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethanone

2-(4-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethanone (PubChem CID 107890629) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethanone
PubChem CID107890629
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name2-(4-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethanone
SMILESO=C(Cc1ccc(Cl)c(F)c1)C1CCCCO1
InChIInChI=1S/C13H14ClFO2/c14-10-5-4-9(7-11(10)15)8-12(16)13-3-1-2-6-17-13/h4-5,7,13H,1-3,6,8H2
InChIKeyKIZYDZYHWMGALT-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloro-3-fluorophenyl)-1-cyclopropylethanone
CID 107883911
2-(2-chloro-6-fluorophenyl)-1-(oxan-2-yl)ethanone
CID 55047758
1-(2-aminocyclopentyl)-2-(4-chloro-3-fluorophenyl)ethanone
CID 107890100
2-(3-chloro-4-fluorophenyl)-1-cyclohexylethanone
CID 103039315
2-(4-chloro-3-fluorophenyl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 107890896
1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)propan-2-one
CID 103039496
2-(4-methylphenyl)-1-(oxolan-2-yl)ethanone
CID 61080286
3-(4-chloro-3-fluorophenyl)-1-cyclopentylpropan-1-one
CID 107882824
N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362843
2-(2-fluorophenyl)-1-(oxolan-2-yl)ethanone
CID 61080279
2-(5-bromofuran-3-yl)-1-(oxan-2-yl)ethanone
CID 131019765
2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 107884081

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethanone?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethanone (CID 107890629) is 2-(4-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethanone is O=C(Cc1ccc(Cl)c(F)c1)C1CCCCO1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethanone?
The InChIKey is KIZYDZYHWMGALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2/c14-10-5-4-9(7-11(10)15)8-12(16)13-3-1-2-6-17-13/h4-5,7,13H,1-3,6,8H2.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethanone?
2-(4-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethanone has a molecular weight of 256.70 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethanone is sourced from PubChem (CID 107890629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).