1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone

C9H5BrF3NO3 — CID 171002976

IUPAC1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(C(F)(F)F)cc1Br
InChIInChI=1S/C9H5BrF3NO3/c1-4(15)5-2-8(14(16)17)6(3-7(5)10)9(11,12)13/h2-3H,1H3
InChIKeyHWCTZEJLYCAMPZ-UHFFFAOYSA-N
MW312.04 g/mol
LogP3.58
Rot. Bonds2

About 1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone

1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 171002976) has the molecular formula C9H5BrF3NO3 and a molecular weight of 312.04 g/mol. Its IUPAC name is 1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
PubChem CID171002976
Molecular FormulaC9H5BrF3NO3
Molecular Weight312.04 g/mol
Exact Mass310.94
IUPAC Name1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(C(F)(F)F)cc1Br
InChIInChI=1S/C9H5BrF3NO3/c1-4(15)5-2-8(14(16)17)6(3-7(5)10)9(11,12)13/h2-3H,1H3
InChIKeyHWCTZEJLYCAMPZ-UHFFFAOYSA-N
XLogP3.58
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.04
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-nitro-4-(trifluoromethyl)benzamide
CID 171003210
1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone
CID 171005665
1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone
CID 131585352
1-(2-bromo-5-fluoro-4-nitrophenyl)ethanone
CID 122237244
1-[2-bromo-5-chloro-4-(trifluoromethyl)phenyl]ethanone
CID 121227611
1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
CID 171000191
1-(2-bromo-5-chloro-4-nitrophenyl)ethanone
CID 131491597
1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171018023
(E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000296
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491
1-[2-bromo-6-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171003034
1-[4-bromo-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 131353929

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone (CID 171002976) is 1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(C(F)(F)F)cc1Br.
What is the InChIKey of 1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is HWCTZEJLYCAMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NO3/c1-4(15)5-2-8(14(16)17)6(3-7(5)10)9(11,12)13/h2-3H,1H3.
What are the key properties of 1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone?
1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 312.04 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171002976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).