4-bromo-2-nitro-N-(trifluoromethoxy)aniline

C7H4BrF3N2O3 — CID 77134429

IUPAC4-bromo-2-nitro-N-(trifluoromethoxy)aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NOC(F)(F)F
InChIInChI=1S/C7H4BrF3N2O3/c8-4-1-2-5(6(3-4)13(14)15)12-16-7(9,10)11/h1-3,12H
InChIKeyPCSUFDSVQSQPAS-UHFFFAOYSA-N
MW301.02 g/mol
LogP3.22
Rot. Bonds3

About 4-bromo-2-nitro-N-(trifluoromethoxy)aniline

4-bromo-2-nitro-N-(trifluoromethoxy)aniline (PubChem CID 77134429) has the molecular formula C7H4BrF3N2O3 and a molecular weight of 301.02 g/mol. Its IUPAC name is 4-bromo-2-nitro-N-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-2-nitro-N-(trifluoromethoxy)aniline
PubChem CID77134429
Molecular FormulaC7H4BrF3N2O3
Molecular Weight301.02 g/mol
Exact Mass299.94
IUPAC Name4-bromo-2-nitro-N-(trifluoromethoxy)aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NOC(F)(F)F
InChIInChI=1S/C7H4BrF3N2O3/c8-4-1-2-5(6(3-4)13(14)15)12-16-7(9,10)11/h1-3,12H
InChIKeyPCSUFDSVQSQPAS-UHFFFAOYSA-N
XLogP3.22
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.02
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitroanilino) 2,2-dimethylpropanoate
CID 174629646
3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 103952450
3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol
CID 104858469
4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 62896684
(4-bromo-2-nitrophenyl)urea
CID 54074030
3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol
CID 113251660
N-(4-bromo-2-nitrophenyl)-2,2-difluoroacetamide
CID 58381574
N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline
CID 63462521
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
5-bromo-N-(4-bromo-2-nitrophenyl)-2-methylaniline
CID 63464457
4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
CID 63462677
N-(4-bromo-2-nitrophenyl)-4-chloro-2-fluoroaniline
CID 63463983

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-N-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-2-nitro-N-(trifluoromethoxy)aniline (CID 77134429) is 4-bromo-2-nitro-N-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-2-nitro-N-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-2-nitro-N-(trifluoromethoxy)aniline is O=[N+]([O-])c1cc(Br)ccc1NOC(F)(F)F.
What is the InChIKey of 4-bromo-2-nitro-N-(trifluoromethoxy)aniline?
The InChIKey is PCSUFDSVQSQPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3N2O3/c8-4-1-2-5(6(3-4)13(14)15)12-16-7(9,10)11/h1-3,12H.
What are the key properties of 4-bromo-2-nitro-N-(trifluoromethoxy)aniline?
4-bromo-2-nitro-N-(trifluoromethoxy)aniline has a molecular weight of 301.02 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-N-(trifluoromethoxy)aniline is sourced from PubChem (CID 77134429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).