1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one

C13H16F2O — CID 114964075

IUPAC1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C13H16F2O/c1-4-13(2,3)12(16)8-9-7-10(14)5-6-11(9)15/h5-7H,4,8H2,1-3H3
InChIKeyMHIJVVHJVLXNFM-UHFFFAOYSA-N
MW226.27 g/mol
LogP3.51
Rot. Bonds4

About 1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one

1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one (PubChem CID 114964075) has the molecular formula C13H16F2O and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one
PubChem CID114964075
Molecular FormulaC13H16F2O
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C13H16F2O/c1-4-13(2,3)12(16)8-9-7-10(14)5-6-11(9)15/h5-7H,4,8H2,1-3H3
InChIKeyMHIJVVHJVLXNFM-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
CID 79069321
1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one
CID 114968655
2-ethyl-1,4-difluorobenzene
CID 23202513
3-amino-1-(2,5-difluorophenyl)-4,4-dimethylpentan-2-one
CID 116611396
2-(2,5-difluorophenyl)acetate
CID 6951702
2-(2,5-difluorophenyl)acetamide
CID 21245498
N-(2-amino-4-fluorophenyl)-2,2-dimethylbutanamide
CID 28691399
2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid
CID 78950760
2-[(2,5-difluorophenyl)methyl]-2-methylpentanoic acid
CID 62740066
N-(2-amino-2-methylpropyl)-2-(2,5-difluorophenyl)acetamide;hydrochloride
CID 119627760
2-[(2,5-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62821130
3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one
CID 96600920

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one?
The IUPAC name of 1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one (CID 114964075) is 1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one?
The canonical SMILES for 1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one is CCC(C)(C)C(=O)Cc1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one?
The InChIKey is MHIJVVHJVLXNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O/c1-4-13(2,3)12(16)8-9-7-10(14)5-6-11(9)15/h5-7H,4,8H2,1-3H3.
What are the key properties of 1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one?
1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one has a molecular weight of 226.27 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one is sourced from PubChem (CID 114964075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).