4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine

C13H12BrFN2 — CID 107634431

IUPAC4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine
SMILESCc1cc(Nc2cc(F)ccc2Br)ccc1N
InChIInChI=1S/C13H12BrFN2/c1-8-6-10(3-5-12(8)16)17-13-7-9(15)2-4-11(13)14/h2-7,17H,16H2,1H3
InChIKeyLHWRLTJIPKQDAD-UHFFFAOYSA-N
MW295.16 g/mol
LogP4.22
Rot. Bonds2

About 4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine

4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine (PubChem CID 107634431) has the molecular formula C13H12BrFN2 and a molecular weight of 295.16 g/mol. Its IUPAC name is 4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine
PubChem CID107634431
Molecular FormulaC13H12BrFN2
Molecular Weight295.16 g/mol
Exact Mass294.02
IUPAC Name4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine
SMILESCc1cc(Nc2cc(F)ccc2Br)ccc1N
InChIInChI=1S/C13H12BrFN2/c1-8-6-10(3-5-12(8)16)17-13-7-9(15)2-4-11(13)14/h2-7,17H,16H2,1H3
InChIKeyLHWRLTJIPKQDAD-UHFFFAOYSA-N
XLogP4.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(2-bromo-5-fluoroanilino)benzamide
CID 107637874
4-N-(2-bromophenyl)-2-methylbenzene-1,4-diamine
CID 43436298
2-N-(2,5-dibromophenyl)-4-fluorobenzene-1,2-diamine
CID 55067874
2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine
CID 62816588
1-[2-amino-5-(5-fluoro-2-methylanilino)phenyl]ethanone
CID 104612298
4-bromo-5-fluoro-1-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
CID 66111335
2-bromo-1-N-(2-chloro-5-fluorophenyl)-5-methylbenzene-1,4-diamine
CID 114048359
3-N-(2-bromo-5-fluorophenyl)-5-ethoxybenzene-1,3-diamine
CID 107634380
2-amino-5-(2-bromo-5-methylanilino)benzoic acid
CID 82766993
2-N-(4-fluorophenyl)-4,5-dimethylbenzene-1,2-diamine
CID 114281220
1-[2-amino-5-(2,5-difluoroanilino)phenyl]ethanone
CID 104612267
2-amino-5-(2-bromo-4-fluoroanilino)benzonitrile
CID 115499059

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine (CID 107634431) is 4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine is Cc1cc(Nc2cc(F)ccc2Br)ccc1N.
What is the InChIKey of 4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine?
The InChIKey is LHWRLTJIPKQDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2/c1-8-6-10(3-5-12(8)16)17-13-7-9(15)2-4-11(13)14/h2-7,17H,16H2,1H3.
What are the key properties of 4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine?
4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine has a molecular weight of 295.16 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 107634431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).