3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one

C10H7BrF3NO3 — CID 134624857

IUPAC3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCBr)c1cccc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C10H7BrF3NO3/c11-5-4-8(16)6-2-1-3-7(15(17)18)9(6)10(12,13)14/h1-3H,4-5H2
InChIKeyWFQLHPLXPAJLHZ-UHFFFAOYSA-N
MW326.07 g/mol
LogP3.58
Rot. Bonds4

About 3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one

3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 134624857) has the molecular formula C10H7BrF3NO3 and a molecular weight of 326.07 g/mol. Its IUPAC name is 3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one
PubChem CID134624857
Molecular FormulaC10H7BrF3NO3
Molecular Weight326.07 g/mol
Exact Mass324.96
IUPAC Name3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCBr)c1cccc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C10H7BrF3NO3/c11-5-4-8(16)6-2-1-3-7(15(17)18)9(6)10(12,13)14/h1-3H,4-5H2
InChIKeyWFQLHPLXPAJLHZ-UHFFFAOYSA-N
XLogP3.58
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.07
LogP ≤ 53.58
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-(2-bromo-3-nitrophenyl)propan-1-one
CID 134624463
3-bromo-1-(2-iodo-3-nitrophenyl)propan-1-one
CID 134624609
3-nitro-2-(trifluoromethyl)benzamide
CID 131870243
1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616656
3-bromo-1-[2-nitro-5-(trifluoromethyl)phenyl]propan-1-one
CID 134624624
2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid
CID 118813949
3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one
CID 134624762
3-nitro-2-(trifluoromethyl)benzenethiol
CID 171000764
1-chloro-3-nitro-2-(trifluoromethyl)benzene
CID 11075091
3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134624666
1-(2-methyl-3-nitrophenyl)butan-1-one
CID 83969052
3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one
CID 134624903

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one (CID 134624857) is 3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one is O=C(CCBr)c1cccc([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of 3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is WFQLHPLXPAJLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO3/c11-5-4-8(16)6-2-1-3-7(15(17)18)9(6)10(12,13)14/h1-3H,4-5H2.
What are the key properties of 3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one?
3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 326.07 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 134624857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).