3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one

C10H8BrF2NO4 — CID 134625020

IUPAC3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one
SMILESO=C(CCBr)c1cc(OC(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrF2NO4/c11-4-3-9(15)7-5-6(18-10(12)13)1-2-8(7)14(16)17/h1-2,5,10H,3-4H2
InChIKeyCMHIKXCMSFFXRL-UHFFFAOYSA-N
MW324.08 g/mol
LogP3.16
Rot. Bonds6

About 3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one

3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one (PubChem CID 134625020) has the molecular formula C10H8BrF2NO4 and a molecular weight of 324.08 g/mol. Its IUPAC name is 3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one
PubChem CID134625020
Molecular FormulaC10H8BrF2NO4
Molecular Weight324.08 g/mol
Exact Mass322.96
IUPAC Name3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one
SMILESO=C(CCBr)c1cc(OC(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrF2NO4/c11-4-3-9(15)7-5-6(18-10(12)13)1-2-8(7)14(16)17/h1-2,5,10H,3-4H2
InChIKeyCMHIKXCMSFFXRL-UHFFFAOYSA-N
XLogP3.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.08
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one
CID 134625517
3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one
CID 134625019
3-bromo-1-[2-nitro-5-(trifluoromethyl)phenyl]propan-1-one
CID 134624624
[5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone
CID 134627642
3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one
CID 134624903
3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134624666
1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one
CID 118813264
methyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate
CID 171017661
4-(difluoromethoxy)-2-nitroaniline
CID 15906034
1-[2-bromo-5-(difluoromethoxy)-3-nitrophenyl]ethanone
CID 171032963
ethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate
CID 171017170
2-methoxy-1-(5-methoxy-2-nitrophenyl)ethanone
CID 21275738

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one (CID 134625020) is 3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one is O=C(CCBr)c1cc(OC(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one?
The InChIKey is CMHIKXCMSFFXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO4/c11-4-3-9(15)7-5-6(18-10(12)13)1-2-8(7)14(16)17/h1-2,5,10H,3-4H2.
What are the key properties of 3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one?
3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one has a molecular weight of 324.08 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one is sourced from PubChem (CID 134625020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).