1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine

C15H16BrFN2 — CID 107571396

IUPAC1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCc1cc(Nc2cc(C)c(Br)c(C)c2)c(N)cc1F
InChIInChI=1S/C15H16BrFN2/c1-8-6-14(13(18)7-12(8)17)19-11-4-9(2)15(16)10(3)5-11/h4-7,19H,18H2,1-3H3
InChIKeyIXGAFUMNNZOSDP-UHFFFAOYSA-N
MW323.21 g/mol
LogP4.84
Rot. Bonds2

About 1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine

1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine (PubChem CID 107571396) has the molecular formula C15H16BrFN2 and a molecular weight of 323.21 g/mol. Its IUPAC name is 1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
PubChem CID107571396
Molecular FormulaC15H16BrFN2
Molecular Weight323.21 g/mol
Exact Mass322.05
IUPAC Name1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCc1cc(Nc2cc(C)c(Br)c(C)c2)c(N)cc1F
InChIInChI=1S/C15H16BrFN2/c1-8-6-14(13(18)7-12(8)17)19-11-4-9(2)15(16)10(3)5-11/h4-7,19H,18H2,1-3H3
InChIKeyIXGAFUMNNZOSDP-UHFFFAOYSA-N
XLogP4.84
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 54.84
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

1-N-(3,5-dichlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589866
4-bromo-5-fluoro-1-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
CID 66111335
2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 107571437
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590831
1-N-(4-chloro-3-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590102
4-bromo-5-fluoro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 66111485
4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736340
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589913
4-fluoro-1-N-(2-fluoro-5-methylphenyl)-5-methylbenzene-1,2-diamine
CID 103589902
1-N-(5-chloro-2-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589946
5-(2-amino-4-fluoro-5-methylanilino)-2-fluorobenzonitrile
CID 103590292
1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590376

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine (CID 107571396) is 1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine is Cc1cc(Nc2cc(C)c(Br)c(C)c2)c(N)cc1F.
What is the InChIKey of 1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The InChIKey is IXGAFUMNNZOSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2/c1-8-6-14(13(18)7-12(8)17)19-11-4-9(2)15(16)10(3)5-11/h4-7,19H,18H2,1-3H3.
What are the key properties of 1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine?
1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine has a molecular weight of 323.21 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 107571396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).