2-bromo-5-nitro-4-(trifluoromethyl)benzamide

C8H4BrF3N2O3 — CID 171003210

IUPAC2-bromo-5-nitro-4-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc([N+](=O)[O-])c(C(F)(F)F)cc1Br
InChIInChI=1S/C8H4BrF3N2O3/c9-5-2-4(8(10,11)12)6(14(16)17)1-3(5)7(13)15/h1-2H,(H2,13,15)
InChIKeyBNAOULZSEVDFJL-UHFFFAOYSA-N
MW313.03 g/mol
LogP2.47
Rot. Bonds2

About 2-bromo-5-nitro-4-(trifluoromethyl)benzamide

2-bromo-5-nitro-4-(trifluoromethyl)benzamide (PubChem CID 171003210) has the molecular formula C8H4BrF3N2O3 and a molecular weight of 313.03 g/mol. Its IUPAC name is 2-bromo-5-nitro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-bromo-5-nitro-4-(trifluoromethyl)benzamide
PubChem CID171003210
Molecular FormulaC8H4BrF3N2O3
Molecular Weight313.03 g/mol
Exact Mass311.94
IUPAC Name2-bromo-5-nitro-4-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc([N+](=O)[O-])c(C(F)(F)F)cc1Br
InChIInChI=1S/C8H4BrF3N2O3/c9-5-2-4(8(10,11)12)6(14(16)17)1-3(5)7(13)15/h1-2H,(H2,13,15)
InChIKeyBNAOULZSEVDFJL-UHFFFAOYSA-N
XLogP2.47
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.03
LogP ≤ 52.47
H-Bond Donors ≤ 51
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

1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171002976
(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-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
CID 171000191
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795
5-bromo-2,4-bis(trifluoromethyl)benzamide
CID 134640615
4-bromo-2-nitro-5-(trifluoromethyl)phenol
CID 86727299
2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde
CID 171015020
[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]methanamine
CID 171011832
4-cyano-3-nitro-5-(trifluoromethyl)benzamide
CID 170995990
2-amino-4,5-dinitrobenzamide
CID 119012907
4-amino-5-nitrobenzene-1,2-dicarboxamide
CID 146673880

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-nitro-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-bromo-5-nitro-4-(trifluoromethyl)benzamide (CID 171003210) is 2-bromo-5-nitro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-bromo-5-nitro-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-bromo-5-nitro-4-(trifluoromethyl)benzamide is NC(=O)c1cc([N+](=O)[O-])c(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-5-nitro-4-(trifluoromethyl)benzamide?
The InChIKey is BNAOULZSEVDFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3N2O3/c9-5-2-4(8(10,11)12)6(14(16)17)1-3(5)7(13)15/h1-2H,(H2,13,15).
What are the key properties of 2-bromo-5-nitro-4-(trifluoromethyl)benzamide?
2-bromo-5-nitro-4-(trifluoromethyl)benzamide has a molecular weight of 313.03 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-nitro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 171003210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).