4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine

C15H24BrFN2 — CID 107814758

IUPAC4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine
SMILESCC(C)CCCCCCNc1cc(F)c(Br)cc1N
InChIInChI=1S/C15H24BrFN2/c1-11(2)7-5-3-4-6-8-19-15-10-13(17)12(16)9-14(15)18/h9-11,19H,3-8,18H2,1-2H3
InChIKeyLFBZJTBJXNWIBR-UHFFFAOYSA-N
MW331.27 g/mol
LogP5.19
Rot. Bonds8

About 4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine

4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine (PubChem CID 107814758) has the molecular formula C15H24BrFN2 and a molecular weight of 331.27 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine
PubChem CID107814758
Molecular FormulaC15H24BrFN2
Molecular Weight331.27 g/mol
Exact Mass330.11
IUPAC Name4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine
SMILESCC(C)CCCCCCNc1cc(F)c(Br)cc1N
InChIInChI=1S/C15H24BrFN2/c1-11(2)7-5-3-4-6-8-19-15-10-13(17)12(16)9-14(15)18/h9-11,19H,3-8,18H2,1-2H3
InChIKeyLFBZJTBJXNWIBR-UHFFFAOYSA-N
XLogP5.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.27
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2-amino-4-bromo-5-fluoroanilino)pentan-2-ol
CID 106119811
4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 104758724
5-(2-amino-5-bromo-4-fluoroanilino)pentan-2-ol
CID 106119789
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine
CID 66110295
4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine
CID 66111855
2-amino-4-fluoro-5-(7-methyloctylamino)benzamide
CID 107817780
3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine
CID 115506964
4-bromo-2-N-[2-[di(propan-2-yl)amino]ethyl]-5-fluorobenzene-1,2-diamine
CID 116735336
3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine
CID 115324654
4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine
CID 66110748
2-(2-amino-4-bromo-5-fluoroanilino)-N,N-dimethylethanesulfonamide
CID 106334547

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine (CID 107814758) is 4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine is CC(C)CCCCCCNc1cc(F)c(Br)cc1N.
What is the InChIKey of 4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine?
The InChIKey is LFBZJTBJXNWIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrFN2/c1-11(2)7-5-3-4-6-8-19-15-10-13(17)12(16)9-14(15)18/h9-11,19H,3-8,18H2,1-2H3.
What are the key properties of 4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine has a molecular weight of 331.27 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine is sourced from PubChem (CID 107814758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).