1-(3-fluoro-4-nitrophenyl)propan-2-one

C9H8FNO3 — CID 118807590

IUPAC1-(3-fluoro-4-nitrophenyl)propan-2-one
SMILESCC(=O)Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C9H8FNO3/c1-6(12)4-7-2-3-9(11(13)14)8(10)5-7/h2-3,5H,4H2,1H3
InChIKeyRVQBZYSBUDCRCX-UHFFFAOYSA-N
MW197.16 g/mol
LogP1.87
Rot. Bonds3

About 1-(3-fluoro-4-nitrophenyl)propan-2-one

1-(3-fluoro-4-nitrophenyl)propan-2-one (PubChem CID 118807590) has the molecular formula C9H8FNO3 and a molecular weight of 197.16 g/mol. Its IUPAC name is 1-(3-fluoro-4-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-(3-fluoro-4-nitrophenyl)propan-2-one
PubChem CID118807590
Molecular FormulaC9H8FNO3
Molecular Weight197.16 g/mol
Exact Mass197.05
IUPAC Name1-(3-fluoro-4-nitrophenyl)propan-2-one
SMILESCC(=O)Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C9H8FNO3/c1-6(12)4-7-2-3-9(11(13)14)8(10)5-7/h2-3,5H,4H2,1H3
InChIKeyRVQBZYSBUDCRCX-UHFFFAOYSA-N
XLogP1.87
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.87
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-(3,4-difluoro-5-nitrophenyl)propan-2-one
CID 117306145
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 81227808
ethyl 2-nitro-4-(2-oxopropyl)benzoate
CID 134645331
2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899599
1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one
CID 66077079
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643
2-(3-fluoro-4-nitrophenyl)-1-morpholin-2-ylethanone
CID 175008765
1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 113492188
1-(2-nitro-5-sulfanylphenyl)propan-2-one
CID 131211757
N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide
CID 65038833
2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid
CID 116683698

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-nitrophenyl)propan-2-one?
The IUPAC name of 1-(3-fluoro-4-nitrophenyl)propan-2-one (CID 118807590) is 1-(3-fluoro-4-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-(3-fluoro-4-nitrophenyl)propan-2-one?
The canonical SMILES for 1-(3-fluoro-4-nitrophenyl)propan-2-one is CC(=O)Cc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-nitrophenyl)propan-2-one?
The InChIKey is RVQBZYSBUDCRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3/c1-6(12)4-7-2-3-9(11(13)14)8(10)5-7/h2-3,5H,4H2,1H3.
What are the key properties of 1-(3-fluoro-4-nitrophenyl)propan-2-one?
1-(3-fluoro-4-nitrophenyl)propan-2-one has a molecular weight of 197.16 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-nitrophenyl)propan-2-one is sourced from PubChem (CID 118807590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).