4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol

C10H13BrFNO2 — CID 117445509

IUPAC4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol
SMILESCC(C)(N)Cc1c(F)cc(O)c(O)c1Br
InChIInChI=1S/C10H13BrFNO2/c1-10(2,13)4-5-6(12)3-7(14)9(15)8(5)11/h3,14-15H,4,13H2,1-2H3
InChIKeyVDOWGDLUYPLFQN-UHFFFAOYSA-N
MW278.12 g/mol
LogP2.28
Rot. Bonds2

About 4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol

4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol (PubChem CID 117445509) has the molecular formula C10H13BrFNO2 and a molecular weight of 278.12 g/mol. Its IUPAC name is 4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol.

Molecular Properties

Compound Name4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol
PubChem CID117445509
Molecular FormulaC10H13BrFNO2
Molecular Weight278.12 g/mol
Exact Mass277.01
IUPAC Name4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol
SMILESCC(C)(N)Cc1c(F)cc(O)c(O)c1Br
InChIInChI=1S/C10H13BrFNO2/c1-10(2,13)4-5-6(12)3-7(14)9(15)8(5)11/h3,14-15H,4,13H2,1-2H3
InChIKeyVDOWGDLUYPLFQN-UHFFFAOYSA-N
XLogP2.28
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
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': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,4,6-trifluorophenyl)-2-methylpropan-2-amine
CID 117452947
6-(2-amino-2-methylpropyl)-2-bromo-3,4-difluorophenol
CID 84811709
1-(4-bromo-3,5-difluorophenyl)-2-methylpropan-2-amine
CID 84807348
3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol
CID 117416400
2-(2-amino-2-methylpropyl)-6-bromo-4-fluorophenol
CID 84807013
2-(2-amino-2-methylpropyl)-4-fluoro-5-methylphenol
CID 117287292
2-(2-aminopropan-2-yl)-3-bromo-6-fluoro-4-methylphenol
CID 84807026
4-(2-amino-2-methylpropyl)-2-chloro-6-fluorobenzene-1,3-diol
CID 84796627
3-bromo-4-chloro-5-fluorobenzene-1,2-diol
CID 84702773
1-(5-bromo-2-fluorophenyl)-2-methylpropan-2-amine
CID 62622009
3-(2-aminoethyl)-2-bromo-4-fluoro-6-methoxyphenol
CID 117414325
3-(2-aminopropan-2-yl)-4-bromo-6-fluoro-2-methoxyphenol
CID 117445523

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol?
The IUPAC name of 4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol (CID 117445509) is 4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol.
What is the SMILES notation for 4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol?
The canonical SMILES for 4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol is CC(C)(N)Cc1c(F)cc(O)c(O)c1Br.
What is the InChIKey of 4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol?
The InChIKey is VDOWGDLUYPLFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNO2/c1-10(2,13)4-5-6(12)3-7(14)9(15)8(5)11/h3,14-15H,4,13H2,1-2H3.
What are the key properties of 4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol?
4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol has a molecular weight of 278.12 g/mol, XLogP of 2.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol is sourced from PubChem (CID 117445509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).