3-(3,5-difluoro-2-nitrophenyl)pentan-2-one

C11H11F2NO3 — CID 115509946

IUPAC3-(3,5-difluoro-2-nitrophenyl)pentan-2-one
SMILESCCC(C(C)=O)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H11F2NO3/c1-3-8(6(2)15)9-4-7(12)5-10(13)11(9)14(16)17/h4-5,8H,3H2,1-2H3
InChIKeyKUKGUMQQFRPXRT-UHFFFAOYSA-N
MW243.21 g/mol
LogP2.96
Rot. Bonds4

About 3-(3,5-difluoro-2-nitrophenyl)pentan-2-one

3-(3,5-difluoro-2-nitrophenyl)pentan-2-one (PubChem CID 115509946) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-nitrophenyl)pentan-2-one.

Molecular Properties

Compound Name3-(3,5-difluoro-2-nitrophenyl)pentan-2-one
PubChem CID115509946
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name3-(3,5-difluoro-2-nitrophenyl)pentan-2-one
SMILESCCC(C(C)=O)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H11F2NO3/c1-3-8(6(2)15)9-4-7(12)5-10(13)11(9)14(16)17/h4-5,8H,3H2,1-2H3
InChIKeyKUKGUMQQFRPXRT-UHFFFAOYSA-N
XLogP2.96
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one
CID 66112684
1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol
CID 170818529
ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate
CID 23541886
2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid
CID 115507434
1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890907
3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 115509960
3-(4-bromo-2-nitrophenyl)pentan-2-one
CID 63196565
3-(5-bromo-2-nitrophenyl)pentan-2-one
CID 65342230
2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol
CID 113426255
2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid
CID 107768586
3,5-difluoro-2-nitrobenzoic acid
CID 2783365
2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid
CID 115507423

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-nitrophenyl)pentan-2-one?
The IUPAC name of 3-(3,5-difluoro-2-nitrophenyl)pentan-2-one (CID 115509946) is 3-(3,5-difluoro-2-nitrophenyl)pentan-2-one.
What is the SMILES notation for 3-(3,5-difluoro-2-nitrophenyl)pentan-2-one?
The canonical SMILES for 3-(3,5-difluoro-2-nitrophenyl)pentan-2-one is CCC(C(C)=O)c1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-difluoro-2-nitrophenyl)pentan-2-one?
The InChIKey is KUKGUMQQFRPXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-3-8(6(2)15)9-4-7(12)5-10(13)11(9)14(16)17/h4-5,8H,3H2,1-2H3.
What are the key properties of 3-(3,5-difluoro-2-nitrophenyl)pentan-2-one?
3-(3,5-difluoro-2-nitrophenyl)pentan-2-one has a molecular weight of 243.21 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-nitrophenyl)pentan-2-one is sourced from PubChem (CID 115509946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).