1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one

C14H18F2O — CID 55262244

IUPAC1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)c1ccc(F)cc1F)C(C)(C)C
InChIInChI=1S/C14H18F2O/c1-9(14(2,3)4)7-13(17)11-6-5-10(15)8-12(11)16/h5-6,8-9H,7H2,1-4H3
InChIKeyDVBVYWPMWUGEPG-UHFFFAOYSA-N
MW240.29 g/mol
LogP4.22
Rot. Bonds3

About 1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one

1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one (PubChem CID 55262244) has the molecular formula C14H18F2O and a molecular weight of 240.29 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one
PubChem CID55262244
Molecular FormulaC14H18F2O
Molecular Weight240.29 g/mol
Exact Mass240.13
IUPAC Name1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)c1ccc(F)cc1F)C(C)(C)C
InChIInChI=1S/C14H18F2O/c1-9(14(2,3)4)7-13(17)11-6-5-10(15)8-12(11)16/h5-6,8-9H,7H2,1-4H3
InChIKeyDVBVYWPMWUGEPG-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione
CID 63319815
1-(2,4-dimethylphenyl)-3,4,4-trimethylpentan-1-one
CID 55262245
1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone
CID 107767572
3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one
CID 116557890
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185
1-(2,4-difluorophenyl)-2-methylbutan-1-one
CID 43160006
(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
CID 9106630
1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967990
1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone
CID 43798523
1-(2,4-difluorophenyl)-2-(ethylamino)ethanone
CID 82282170
2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965919
[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 46619687

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one (CID 55262244) is 1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one is CC(CC(=O)c1ccc(F)cc1F)C(C)(C)C.
What is the InChIKey of 1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one?
The InChIKey is DVBVYWPMWUGEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O/c1-9(14(2,3)4)7-13(17)11-6-5-10(15)8-12(11)16/h5-6,8-9H,7H2,1-4H3.
What are the key properties of 1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one?
1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one has a molecular weight of 240.29 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 55262244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).