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

C12H15BrFNO2 — CID 117489242

IUPAC4-(1-aminocyclohexyl)-5-bromo-3-fluorobenzene-1,2-diol
SMILESNC1(c2c(Br)cc(O)c(O)c2F)CCCCC1
InChIInChI=1S/C12H15BrFNO2/c13-7-6-8(16)11(17)10(14)9(7)12(15)4-2-1-3-5-12/h6,16-17H,1-5,15H2
InChIKeyCXAZHAYNHJLJPF-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.12
Rot. Bonds1

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

4-(1-aminocyclohexyl)-5-bromo-3-fluorobenzene-1,2-diol (PubChem CID 117489242) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 4-(1-aminocyclohexyl)-5-bromo-3-fluorobenzene-1,2-diol.

Molecular Properties

Compound Name4-(1-aminocyclohexyl)-5-bromo-3-fluorobenzene-1,2-diol
PubChem CID117489242
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name4-(1-aminocyclohexyl)-5-bromo-3-fluorobenzene-1,2-diol
SMILESNC1(c2c(Br)cc(O)c(O)c2F)CCCCC1
InChIInChI=1S/C12H15BrFNO2/c13-7-6-8(16)11(17)10(14)9(7)12(15)4-2-1-3-5-12/h6,16-17H,1-5,15H2
InChIKeyCXAZHAYNHJLJPF-UHFFFAOYSA-N
XLogP3.12
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.12
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

4-(1-aminocyclopentyl)-2-bromo-3,5-difluorophenol
CID 117471497
2-(1-aminocyclohexyl)-3,4,6-trifluorophenol
CID 117364421
2-(1-aminocyclopentyl)-4-bromo-3-fluorophenol
CID 84810334
4-(1-aminocyclohexyl)-2-bromo-5-fluorophenol
CID 84814370
1-(5-bromo-2-fluoro-3,6-dimethylphenyl)cyclohexan-1-amine
CID 117483815
5-(1-aminocyclopentyl)-3-fluorobenzene-1,2-diol
CID 117301230
1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopentan-1-amine
CID 117468481
2-(1-aminocyclopentyl)-4-bromo-6-fluorophenol
CID 117437486
6-(1-aminocyclopentyl)-5-chlorobenzene-1,2,4-triol
CID 117361092
3-(1-aminocyclobutyl)-2,4-difluorophenol
CID 117288339
2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol
CID 117397935
4,5-dibromo-3-fluorobenzene-1,2-diol
CID 142181565

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminocyclohexyl)-5-bromo-3-fluorobenzene-1,2-diol?
The IUPAC name of 4-(1-aminocyclohexyl)-5-bromo-3-fluorobenzene-1,2-diol (CID 117489242) is 4-(1-aminocyclohexyl)-5-bromo-3-fluorobenzene-1,2-diol.
What is the SMILES notation for 4-(1-aminocyclohexyl)-5-bromo-3-fluorobenzene-1,2-diol?
The canonical SMILES for 4-(1-aminocyclohexyl)-5-bromo-3-fluorobenzene-1,2-diol is NC1(c2c(Br)cc(O)c(O)c2F)CCCCC1.
What is the InChIKey of 4-(1-aminocyclohexyl)-5-bromo-3-fluorobenzene-1,2-diol?
The InChIKey is CXAZHAYNHJLJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c13-7-6-8(16)11(17)10(14)9(7)12(15)4-2-1-3-5-12/h6,16-17H,1-5,15H2.
What are the key properties of 4-(1-aminocyclohexyl)-5-bromo-3-fluorobenzene-1,2-diol?
4-(1-aminocyclohexyl)-5-bromo-3-fluorobenzene-1,2-diol has a molecular weight of 304.16 g/mol, XLogP of 3.12, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminocyclohexyl)-5-bromo-3-fluorobenzene-1,2-diol is sourced from PubChem (CID 117489242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).