2,2-difluoro-1-(4-methylphenyl)-2-(oxan-4-yl)ethanone

C14H16F2O2 — CID 155929879

IUPAC2,2-difluoro-1-(4-methylphenyl)-2-(oxan-4-yl)ethanone
SMILESCc1ccc(C(=O)C(F)(F)C2CCOCC2)cc1
InChIInChI=1S/C14H16F2O2/c1-10-2-4-11(5-3-10)13(17)14(15,16)12-6-8-18-9-7-12/h2-5,12H,6-9H2,1H3
InChIKeyMSORXGXDLQMVTR-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.24
Rot. Bonds3

About 2,2-difluoro-1-(4-methylphenyl)-2-(oxan-4-yl)ethanone

2,2-difluoro-1-(4-methylphenyl)-2-(oxan-4-yl)ethanone (PubChem CID 155929879) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2,2-difluoro-1-(4-methylphenyl)-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-(4-methylphenyl)-2-(oxan-4-yl)ethanone
PubChem CID155929879
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Name2,2-difluoro-1-(4-methylphenyl)-2-(oxan-4-yl)ethanone
SMILESCc1ccc(C(=O)C(F)(F)C2CCOCC2)cc1
InChIInChI=1S/C14H16F2O2/c1-10-2-4-11(5-3-10)13(17)14(15,16)12-6-8-18-9-7-12/h2-5,12H,6-9H2,1H3
InChIKeyMSORXGXDLQMVTR-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione
CID 550193
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CID 527103
4'-iso-Propyl-2,2,2-trifluoroacetophenone
CID 2759518
Ethyl 4-acetylphenylacetate
CID 73716
p-Decyl-alpha,alpha,alpha-trifluoroacetophenone
CID 145364
Ethyl alpha-oxo-4-(trifluoromethyl)benzeneacetate
CID 2774410
Ethyl 2,2-difluoro-3-oxo-3-phenylpropanoate
CID 4164642
1-[4-[(1Z)-4,8-dimethylnona-1,7-dienyl]phenyl]-2,2,2-trifluoroethanone
CID 76309344
1-[4-[(Z)-6-(3,3-dimethyloxiran-2-yl)-4-methylhex-1-enyl]phenyl]-2,2,2-trifluoroethanone
CID 76331157
Methyl 3-(4-acetylphenyl)propanoate
CID 231342
2,2-Dimethyl-5-(4-(trifluoromethyl)benzoyl)-1,3-dioxane-4,6-dione
CID 70925427
Ethyl 6-oxo-6-phenylhexanoate
CID 3681727

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(4-methylphenyl)-2-(oxan-4-yl)ethanone?
The IUPAC name of 2,2-difluoro-1-(4-methylphenyl)-2-(oxan-4-yl)ethanone (CID 155929879) is 2,2-difluoro-1-(4-methylphenyl)-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 2,2-difluoro-1-(4-methylphenyl)-2-(oxan-4-yl)ethanone?
The canonical SMILES for 2,2-difluoro-1-(4-methylphenyl)-2-(oxan-4-yl)ethanone is Cc1ccc(C(=O)C(F)(F)C2CCOCC2)cc1.
What is the InChIKey of 2,2-difluoro-1-(4-methylphenyl)-2-(oxan-4-yl)ethanone?
The InChIKey is MSORXGXDLQMVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c1-10-2-4-11(5-3-10)13(17)14(15,16)12-6-8-18-9-7-12/h2-5,12H,6-9H2,1H3.
What are the key properties of 2,2-difluoro-1-(4-methylphenyl)-2-(oxan-4-yl)ethanone?
2,2-difluoro-1-(4-methylphenyl)-2-(oxan-4-yl)ethanone has a molecular weight of 254.28 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(4-methylphenyl)-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 155929879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).