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

C10H7BrF3NO3 — CID 134616656

IUPAC1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cccc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C10H7BrF3NO3/c11-5-7(16)4-6-2-1-3-8(15(17)18)9(6)10(12,13)14/h1-3H,4-5H2
InChIKeyJRYDOVFLQMJNRX-UHFFFAOYSA-N
MW326.07 g/mol
LogP3.12
Rot. Bonds4

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

1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 134616656) has the molecular formula C10H7BrF3NO3 and a molecular weight of 326.07 g/mol. Its IUPAC name is 1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one
PubChem CID134616656
Molecular FormulaC10H7BrF3NO3
Molecular Weight326.07 g/mol
Exact Mass324.96
IUPAC Name1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cccc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C10H7BrF3NO3/c11-5-7(16)4-6-2-1-3-8(15(17)18)9(6)10(12,13)14/h1-3H,4-5H2
InChIKeyJRYDOVFLQMJNRX-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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

1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one
CID 134616362
1-bromo-3-[3-bromo-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616492
3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624857
1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one
CID 134616625
3-nitro-2-(trifluoromethyl)benzamide
CID 131870243
3-nitro-2-(trifluoromethyl)benzenethiol
CID 171000764
1-chloro-3-nitro-2-(trifluoromethyl)benzene
CID 11075091
[4-nitro-2,3-bis(trifluoromethyl)phenyl]methanol
CID 119020025
[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol
CID 171002761
2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone
CID 171003276
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone
CID 91363966

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one (CID 134616656) is 1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one is O=C(CBr)Cc1cccc([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of 1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is JRYDOVFLQMJNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO3/c11-5-7(16)4-6-2-1-3-8(15(17)18)9(6)10(12,13)14/h1-3H,4-5H2.
What are the key properties of 1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one?
1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 326.07 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 134616656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).