1-(3,4-difluoro-5-nitrophenyl)propan-2-one

C9H7F2NO3 — CID 117306145

IUPAC1-(3,4-difluoro-5-nitrophenyl)propan-2-one
SMILESCC(=O)Cc1cc(F)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7F2NO3/c1-5(13)2-6-3-7(10)9(11)8(4-6)12(14)15/h3-4H,2H2,1H3
InChIKeyZARXVEAGAZLTAI-UHFFFAOYSA-N
MW215.16 g/mol
LogP2.00
Rot. Bonds3

About 1-(3,4-difluoro-5-nitrophenyl)propan-2-one

1-(3,4-difluoro-5-nitrophenyl)propan-2-one (PubChem CID 117306145) has the molecular formula C9H7F2NO3 and a molecular weight of 215.16 g/mol. Its IUPAC name is 1-(3,4-difluoro-5-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-(3,4-difluoro-5-nitrophenyl)propan-2-one
PubChem CID117306145
Molecular FormulaC9H7F2NO3
Molecular Weight215.16 g/mol
Exact Mass215.04
IUPAC Name1-(3,4-difluoro-5-nitrophenyl)propan-2-one
SMILESCC(=O)Cc1cc(F)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7F2NO3/c1-5(13)2-6-3-7(10)9(11)8(4-6)12(14)15/h3-4H,2H2,1H3
InChIKeyZARXVEAGAZLTAI-UHFFFAOYSA-N
XLogP2.00
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 52.00
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

1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
3-(3,4-difluoro-5-nitrophenyl)propanal
CID 117306143
2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid
CID 118827340
1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one
CID 66077079
1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one
CID 116987901
1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one
CID 117308087
N-(2,3,4-trifluoro-5-nitrophenyl)acetamide
CID 156686573
1-(2,3,5,6-tetrafluorophenyl)propan-2-one
CID 117294401
ethyl 2-nitro-4-(2-oxopropyl)benzoate
CID 134645331
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid
CID 117367141
2,3,4-trifluoro-5-nitrophenol
CID 131582853

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluoro-5-nitrophenyl)propan-2-one?
The IUPAC name of 1-(3,4-difluoro-5-nitrophenyl)propan-2-one (CID 117306145) is 1-(3,4-difluoro-5-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-(3,4-difluoro-5-nitrophenyl)propan-2-one?
The canonical SMILES for 1-(3,4-difluoro-5-nitrophenyl)propan-2-one is CC(=O)Cc1cc(F)c(F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3,4-difluoro-5-nitrophenyl)propan-2-one?
The InChIKey is ZARXVEAGAZLTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO3/c1-5(13)2-6-3-7(10)9(11)8(4-6)12(14)15/h3-4H,2H2,1H3.
What are the key properties of 1-(3,4-difluoro-5-nitrophenyl)propan-2-one?
1-(3,4-difluoro-5-nitrophenyl)propan-2-one has a molecular weight of 215.16 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluoro-5-nitrophenyl)propan-2-one is sourced from PubChem (CID 117306145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).