3-(3-fluoro-4-nitrophenyl)butan-2-one

C10H10FNO3 — CID 70847643

IUPAC3-(3-fluoro-4-nitrophenyl)butan-2-one
SMILESCC(=O)C(C)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H10FNO3/c1-6(7(2)13)8-3-4-10(12(14)15)9(11)5-8/h3-6H,1-2H3
InChIKeyNWRDGZLNWJCIIU-UHFFFAOYSA-N
MW211.19 g/mol
LogP2.43
Rot. Bonds3

About 3-(3-fluoro-4-nitrophenyl)butan-2-one

3-(3-fluoro-4-nitrophenyl)butan-2-one (PubChem CID 70847643) has the molecular formula C10H10FNO3 and a molecular weight of 211.19 g/mol. Its IUPAC name is 3-(3-fluoro-4-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name3-(3-fluoro-4-nitrophenyl)butan-2-one
PubChem CID70847643
Molecular FormulaC10H10FNO3
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Name3-(3-fluoro-4-nitrophenyl)butan-2-one
SMILESCC(=O)C(C)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H10FNO3/c1-6(7(2)13)8-3-4-10(12(14)15)9(11)5-8/h3-6H,1-2H3
InChIKeyNWRDGZLNWJCIIU-UHFFFAOYSA-N
XLogP2.43
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 52.43
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

(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876324
ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate
CID 143519036
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol
CID 107707016
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
tert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium
CID 175508414
(2S)-2-(4-amino-3-nitrophenyl)propanoic acid
CID 95732360
2-(2,6-difluoro-3-nitrophenyl)propanoic acid
CID 57371352
(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethanamine
CID 11063781
1-(4-fluoro-3-nitrophenyl)ethyl acetate
CID 175007051
methyl 2-(3-acetyl-4-nitrophenyl)propanoate
CID 57255171

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-nitrophenyl)butan-2-one?
The IUPAC name of 3-(3-fluoro-4-nitrophenyl)butan-2-one (CID 70847643) is 3-(3-fluoro-4-nitrophenyl)butan-2-one.
What is the SMILES notation for 3-(3-fluoro-4-nitrophenyl)butan-2-one?
The canonical SMILES for 3-(3-fluoro-4-nitrophenyl)butan-2-one is CC(=O)C(C)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-(3-fluoro-4-nitrophenyl)butan-2-one?
The InChIKey is NWRDGZLNWJCIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO3/c1-6(7(2)13)8-3-4-10(12(14)15)9(11)5-8/h3-6H,1-2H3.
What are the key properties of 3-(3-fluoro-4-nitrophenyl)butan-2-one?
3-(3-fluoro-4-nitrophenyl)butan-2-one has a molecular weight of 211.19 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-nitrophenyl)butan-2-one is sourced from PubChem (CID 70847643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).