3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one

C10H8BrF2NO3 — CID 134624903

IUPAC3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one
SMILESO=C(CCBr)c1ccc(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrF2NO3/c11-4-3-9(15)7-2-1-6(10(12)13)5-8(7)14(16)17/h1-2,5,10H,3-4H2
InChIKeyGHHBEJRXILQIEY-UHFFFAOYSA-N
MW308.08 g/mol
LogP3.50
Rot. Bonds5

About 3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one

3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one (PubChem CID 134624903) has the molecular formula C10H8BrF2NO3 and a molecular weight of 308.08 g/mol. Its IUPAC name is 3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one
PubChem CID134624903
Molecular FormulaC10H8BrF2NO3
Molecular Weight308.08 g/mol
Exact Mass306.97
IUPAC Name3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one
SMILESO=C(CCBr)c1ccc(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrF2NO3/c11-4-3-9(15)7-2-1-6(10(12)13)5-8(7)14(16)17/h1-2,5,10H,3-4H2
InChIKeyGHHBEJRXILQIEY-UHFFFAOYSA-N
XLogP3.50
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.08
LogP ≤ 53.50
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

4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one
CID 70620551
3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134625020
3-bromo-1-(2-bromo-3-nitrophenyl)propan-1-one
CID 134624463
3-bromo-1-[2-nitro-5-(trifluoromethyl)phenyl]propan-1-one
CID 134624624
methyl 4-(1-fluoroethyl)-2-nitrobenzoate
CID 59164426
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
3-bromo-1-(2-iodo-3-nitrophenyl)propan-1-one
CID 134624609
1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one
CID 174655658
ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate
CID 134644325
copper;2-nitro-4-propan-2-ylbenzoic acid
CID 175716699
4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene
CID 46311754
2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid
CID 118813949

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one (CID 134624903) is 3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one is O=C(CCBr)c1ccc(C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one?
The InChIKey is GHHBEJRXILQIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO3/c11-4-3-9(15)7-2-1-6(10(12)13)5-8(7)14(16)17/h1-2,5,10H,3-4H2.
What are the key properties of 3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one?
3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one has a molecular weight of 308.08 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one is sourced from PubChem (CID 134624903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).