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

C14H14BrFN2O — CID 66110147

IUPAC4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1NCCOc1ccccc1
InChIInChI=1S/C14H14BrFN2O/c15-11-8-13(17)14(9-12(11)16)18-6-7-19-10-4-2-1-3-5-10/h1-5,8-9,18H,6-7,17H2
InChIKeyYYQHZEUWEUSOLY-UHFFFAOYSA-N
MW325.18 g/mol
LogP3.66
Rot. Bonds5

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

4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine (PubChem CID 66110147) has the molecular formula C14H14BrFN2O and a molecular weight of 325.18 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine
PubChem CID66110147
Molecular FormulaC14H14BrFN2O
Molecular Weight325.18 g/mol
Exact Mass324.03
IUPAC Name4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1NCCOc1ccccc1
InChIInChI=1S/C14H14BrFN2O/c15-11-8-13(17)14(9-12(11)16)18-6-7-19-10-4-2-1-3-5-10/h1-5,8-9,18H,6-7,17H2
InChIKeyYYQHZEUWEUSOLY-UHFFFAOYSA-N
XLogP3.66
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 53.66
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-ethoxy-5-fluoro-2-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 63593234
2-fluoro-1-N-(3-phenoxypropyl)benzene-1,4-diamine
CID 62379839
5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline
CID 116737071
4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 104758724
5-bromo-2-fluoro-N-(3-phenoxypropyl)aniline
CID 63488219
2-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 2295787
4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 66110681
4-N-(2-phenoxyethyl)benzene-1,2,4-triamine
CID 106750634
4-bromo-5-fluoro-1-N-[2-(4-fluorophenyl)ethyl]benzene-1,2-diamine
CID 66112244
4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline
CID 107573411
3-amino-4-(3-phenoxypropylamino)benzoic acid
CID 62378598
5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
CID 107592056

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine (CID 66110147) is 4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine is Nc1cc(Br)c(F)cc1NCCOc1ccccc1.
What is the InChIKey of 4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine?
The InChIKey is YYQHZEUWEUSOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O/c15-11-8-13(17)14(9-12(11)16)18-6-7-19-10-4-2-1-3-5-10/h1-5,8-9,18H,6-7,17H2.
What are the key properties of 4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine has a molecular weight of 325.18 g/mol, XLogP of 3.66, 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-phenoxyethyl)benzene-1,2-diamine is sourced from PubChem (CID 66110147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).