5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline

C8H6BrF3N2O2 — CID 170917565

IUPAC5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline
SMILESCNc1cc(Br)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrF3N2O2/c1-13-6-3-5(9)4(8(10,11)12)2-7(6)14(15)16/h2-3,13H,1H3
InChIKeyBQVBMYNYBXGROG-UHFFFAOYSA-N
MW299.05 g/mol
LogP3.42
Rot. Bonds2

About 5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline

5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 170917565) has the molecular formula C8H6BrF3N2O2 and a molecular weight of 299.05 g/mol. Its IUPAC name is 5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline
PubChem CID170917565
Molecular FormulaC8H6BrF3N2O2
Molecular Weight299.05 g/mol
Exact Mass297.96
IUPAC Name5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline
SMILESCNc1cc(Br)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrF3N2O2/c1-13-6-3-5(9)4(8(10,11)12)2-7(6)14(15)16/h2-3,13H,1H3
InChIKeyBQVBMYNYBXGROG-UHFFFAOYSA-N
XLogP3.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.05
LogP ≤ 53.42
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

4-bromo-2-nitro-5-(trifluoromethyl)phenol
CID 86727299
2-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
CID 53403678
[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]methanamine
CID 171011832
N-[2,4-dibromo-5-(trifluoromethyl)phenyl]-4-methyl-3,5-dinitrobenzamide
CID 2169123
sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate
CID 167640120
2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
CID 119015313
4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin
CID 161112534
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene
CID 118480839
1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene
CID 140989597
1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
CID 171000191
N-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine
CID 90892415

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline (CID 170917565) is 5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline is CNc1cc(Br)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is BQVBMYNYBXGROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N2O2/c1-13-6-3-5(9)4(8(10,11)12)2-7(6)14(15)16/h2-3,13H,1H3.
What are the key properties of 5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline?
5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 299.05 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170917565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).