4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine

C11H16BrFN2O — CID 104758724

IUPAC4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
SMILESCC(C)OCCNc1cc(F)c(Br)cc1N
InChIInChI=1S/C11H16BrFN2O/c1-7(2)16-4-3-15-11-6-9(13)8(12)5-10(11)14/h5-7,15H,3-4,14H2,1-2H3
InChIKeyOOHKEDOWAGSFOL-UHFFFAOYSA-N
MW291.16 g/mol
LogP3.01
Rot. Bonds5

About 4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine

4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine (PubChem CID 104758724) has the molecular formula C11H16BrFN2O and a molecular weight of 291.16 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
PubChem CID104758724
Molecular FormulaC11H16BrFN2O
Molecular Weight291.16 g/mol
Exact Mass290.04
IUPAC Name4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
SMILESCC(C)OCCNc1cc(F)c(Br)cc1N
InChIInChI=1S/C11H16BrFN2O/c1-7(2)16-4-3-15-11-6-9(13)8(12)5-10(11)14/h5-7,15H,3-4,14H2,1-2H3
InChIKeyOOHKEDOWAGSFOL-UHFFFAOYSA-N
XLogP3.01
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine
CID 66110295
4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine
CID 107814758
5-(2-amino-4-bromo-5-fluoroanilino)pentan-2-ol
CID 106119811
4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane
CID 145256343
4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 66110147
4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106006982
5-bromo-2-fluoro-N-(2-propan-2-yloxyethyl)aniline
CID 61485154
4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine
CID 66111855
5-(2-amino-5-bromo-4-fluoroanilino)pentan-2-ol
CID 106119789
4-bromo-2-N-[2-[di(propan-2-yl)amino]ethyl]-5-fluorobenzene-1,2-diamine
CID 116735336
2-(2-amino-4-bromo-5-fluoroanilino)-N,N-dimethylethanesulfonamide
CID 106334547
3-(2-amino-4-bromo-5-fluoroanilino)-N,N-dimethylpropanamide
CID 66110342

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine (CID 104758724) is 4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine is CC(C)OCCNc1cc(F)c(Br)cc1N.
What is the InChIKey of 4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine?
The InChIKey is OOHKEDOWAGSFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2O/c1-7(2)16-4-3-15-11-6-9(13)8(12)5-10(11)14/h5-7,15H,3-4,14H2,1-2H3.
What are the key properties of 4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine has a molecular weight of 291.16 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine is sourced from PubChem (CID 104758724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).