5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline

C13H10BrFN2O2 — CID 80752415

IUPAC5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline
SMILESCc1ccc(Br)cc1Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrFN2O2/c1-8-2-3-9(14)4-13(8)16-11-5-10(15)6-12(7-11)17(18)19/h2-7,16H,1H3
InChIKeyHFUOGBBXMMIRBO-UHFFFAOYSA-N
MW325.14 g/mol
LogP4.55
Rot. Bonds3

About 5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline

5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline (PubChem CID 80752415) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is 5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline
PubChem CID80752415
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Name5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline
SMILESCc1ccc(Br)cc1Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrFN2O2/c1-8-2-3-9(14)4-13(8)16-11-5-10(15)6-12(7-11)17(18)19/h2-7,16H,1H3
InChIKeyHFUOGBBXMMIRBO-UHFFFAOYSA-N
XLogP4.55
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 54.55
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

3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80759918
4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline
CID 80751738
4-bromo-N-(3-hydrazinyl-5-nitrophenyl)-2-methylaniline
CID 80919959
3-fluoro-N-(4-fluorophenyl)-5-nitroaniline
CID 80752071
3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80748621
5-bromo-N-(4-bromo-2-nitrophenyl)-2-methylaniline
CID 63464457
3-fluoro-5-nitro-N-(2-propan-2-ylphenyl)aniline
CID 80752800
3-chloro-2-fluoro-N-(3-fluoro-5-nitrophenyl)aniline
CID 80752174
N-(3-fluoro-5-nitrophenyl)naphthalen-1-amine
CID 80753070
N-(3-fluoro-5-nitrophenyl)-1-methylpyrazol-3-amine
CID 79779709
5-bromo-N-(3-hydrazinyl-5-nitrophenyl)-2-iodoaniline
CID 114261782
5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid
CID 43806169

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline?
The IUPAC name of 5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline (CID 80752415) is 5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline.
What is the SMILES notation for 5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline?
The canonical SMILES for 5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline is Cc1ccc(Br)cc1Nc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline?
The InChIKey is HFUOGBBXMMIRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c1-8-2-3-9(14)4-13(8)16-11-5-10(15)6-12(7-11)17(18)19/h2-7,16H,1H3.
What are the key properties of 5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline?
5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline has a molecular weight of 325.14 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline is sourced from PubChem (CID 80752415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).