3-(1-aminocyclohexyl)-6-fluorobenzene-1,2-diol

C12H16FNO2 — CID 117323320

IUPAC3-(1-aminocyclohexyl)-6-fluorobenzene-1,2-diol
SMILESNC1(c2ccc(F)c(O)c2O)CCCCC1
InChIInChI=1S/C12H16FNO2/c13-9-5-4-8(10(15)11(9)16)12(14)6-2-1-3-7-12/h4-5,15-16H,1-3,6-7,14H2
InChIKeyCWDFLARCLDJKQI-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.36
Rot. Bonds1

About 3-(1-aminocyclohexyl)-6-fluorobenzene-1,2-diol

3-(1-aminocyclohexyl)-6-fluorobenzene-1,2-diol (PubChem CID 117323320) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-(1-aminocyclohexyl)-6-fluorobenzene-1,2-diol.

Molecular Properties

Compound Name3-(1-aminocyclohexyl)-6-fluorobenzene-1,2-diol
PubChem CID117323320
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-(1-aminocyclohexyl)-6-fluorobenzene-1,2-diol
SMILESNC1(c2ccc(F)c(O)c2O)CCCCC1
InChIInChI=1S/C12H16FNO2/c13-9-5-4-8(10(15)11(9)16)12(14)6-2-1-3-7-12/h4-5,15-16H,1-3,6-7,14H2
InChIKeyCWDFLARCLDJKQI-UHFFFAOYSA-N
XLogP2.36
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(1-aminocyclopentyl)-6-fluorobenzene-1,2-diol
CID 117301232
1-(2,4-difluorophenyl)cyclohexan-1-amine
CID 62802198
2-(1-aminocyclobutyl)-5-chlorophenol
CID 82607167
2-(1-aminocyclohexyl)-6-fluoro-4-methylphenol
CID 117320128
1-(2,5-difluorophenyl)cyclopentan-1-amine
CID 62802401
1-(4-fluoro-2-methoxy-3-methylphenyl)cyclohexan-1-amine
CID 117347352
3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117346117
1-(2-chloro-3,4-difluorophenyl)cyclobutan-1-amine
CID 117310218
2-(1-aminocyclopentyl)-4-bromo-6-fluorophenol
CID 117437486
1-(7-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine
CID 117319463
5-(1-aminocyclopentyl)-3-methyl-1H-indol-4-ol
CID 96600513
1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopentan-1-amine
CID 117381226

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminocyclohexyl)-6-fluorobenzene-1,2-diol?
The IUPAC name of 3-(1-aminocyclohexyl)-6-fluorobenzene-1,2-diol (CID 117323320) is 3-(1-aminocyclohexyl)-6-fluorobenzene-1,2-diol.
What is the SMILES notation for 3-(1-aminocyclohexyl)-6-fluorobenzene-1,2-diol?
The canonical SMILES for 3-(1-aminocyclohexyl)-6-fluorobenzene-1,2-diol is NC1(c2ccc(F)c(O)c2O)CCCCC1.
What is the InChIKey of 3-(1-aminocyclohexyl)-6-fluorobenzene-1,2-diol?
The InChIKey is CWDFLARCLDJKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c13-9-5-4-8(10(15)11(9)16)12(14)6-2-1-3-7-12/h4-5,15-16H,1-3,6-7,14H2.
What are the key properties of 3-(1-aminocyclohexyl)-6-fluorobenzene-1,2-diol?
3-(1-aminocyclohexyl)-6-fluorobenzene-1,2-diol has a molecular weight of 225.26 g/mol, XLogP of 2.36, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminocyclohexyl)-6-fluorobenzene-1,2-diol is sourced from PubChem (CID 117323320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).