3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol

C10H13BrFNO2 — CID 117445578

IUPAC3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol
SMILESNCCCCc1c(Br)cc(F)c(O)c1O
InChIInChI=1S/C10H13BrFNO2/c11-7-5-8(12)10(15)9(14)6(7)3-1-2-4-13/h5,14-15H,1-4,13H2
InChIKeyTZLNEUWHXNUCAE-UHFFFAOYSA-N
MW278.12 g/mol
LogP2.28
Rot. Bonds4

About 3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol

3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol (PubChem CID 117445578) has the molecular formula C10H13BrFNO2 and a molecular weight of 278.12 g/mol. Its IUPAC name is 3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol.

Molecular Properties

Compound Name3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol
PubChem CID117445578
Molecular FormulaC10H13BrFNO2
Molecular Weight278.12 g/mol
Exact Mass277.01
IUPAC Name3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol
SMILESNCCCCc1c(Br)cc(F)c(O)c1O
InChIInChI=1S/C10H13BrFNO2/c11-7-5-8(12)10(15)9(14)6(7)3-1-2-4-13/h5,14-15H,1-4,13H2
InChIKeyTZLNEUWHXNUCAE-UHFFFAOYSA-N
XLogP2.28
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminopropyl)-6-bromo-3,4-difluorophenol
CID 83902395
4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine
CID 117115711
2-(2-aminoethyl)-4-bromo-3,6-difluorophenol
CID 117383018
2-(3-aminopropyl)-6-bromo-3-fluorophenol
CID 83900259
2-(4-aminobutyl)-4-bromo-5-fluorophenol
CID 117409491
2-(4-aminobutyl)-4-chloro-6-fluoro-3-methylphenol
CID 117335570
2-(3-aminopropyl)-6-bromo-3-fluoro-4-methylphenol
CID 84806983
3-(3-aminopropyl)-4-bromo-2,6-dimethylphenol
CID 117398513
2-(4-aminobutyl)-6-chloro-3,4-difluorophenol
CID 117343886
2-(3-aminopropyl)-4-bromo-6-fluorophenol
CID 83900251
2-(aminomethyl)-6-bromo-4-fluoro-3-methylphenol
CID 84697319
4-(3-aminopropyl)-6-bromo-2,3-difluorophenol
CID 117419034

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol?
The IUPAC name of 3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol (CID 117445578) is 3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol.
What is the SMILES notation for 3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol?
The canonical SMILES for 3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol is NCCCCc1c(Br)cc(F)c(O)c1O.
What is the InChIKey of 3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol?
The InChIKey is TZLNEUWHXNUCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNO2/c11-7-5-8(12)10(15)9(14)6(7)3-1-2-4-13/h5,14-15H,1-4,13H2.
What are the key properties of 3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol?
3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol has a molecular weight of 278.12 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol is sourced from PubChem (CID 117445578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).