4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one

C10H9BrFNO3 — CID 70620551

IUPAC4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one
SMILESO=C(CCCBr)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrFNO3/c11-5-1-2-10(14)8-4-3-7(12)6-9(8)13(15)16/h3-4,6H,1-2,5H2
InChIKeyRCVDUBMEPOPGTK-UHFFFAOYSA-N
MW290.09 g/mol
LogP3.09
Rot. Bonds5

About 4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one

4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one (PubChem CID 70620551) has the molecular formula C10H9BrFNO3 and a molecular weight of 290.09 g/mol. Its IUPAC name is 4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one
PubChem CID70620551
Molecular FormulaC10H9BrFNO3
Molecular Weight290.09 g/mol
Exact Mass288.97
IUPAC Name4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one
SMILESO=C(CCCBr)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrFNO3/c11-5-1-2-10(14)8-4-3-7(12)6-9(8)13(15)16/h3-4,6H,1-2,5H2
InChIKeyRCVDUBMEPOPGTK-UHFFFAOYSA-N
XLogP3.09
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.09
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one
CID 134624903
bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106
4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one
CID 70620740
1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
CID 62368338
N-(2-bromoethyl)-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 107492675
N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide
CID 106134710
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
3-bromo-1-[2-nitro-5-(trifluoromethyl)phenyl]propan-1-one
CID 134624624
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid
CID 141076588
3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134625020

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one?
The IUPAC name of 4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one (CID 70620551) is 4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one.
What is the SMILES notation for 4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one?
The canonical SMILES for 4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one is O=C(CCCBr)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one?
The InChIKey is RCVDUBMEPOPGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO3/c11-5-1-2-10(14)8-4-3-7(12)6-9(8)13(15)16/h3-4,6H,1-2,5H2.
What are the key properties of 4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one?
4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one has a molecular weight of 290.09 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one is sourced from PubChem (CID 70620551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).