cis-(1S,3R)-5-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexane-1,3-diol

C12H16FNO4 — CID 88900498

IUPACcis-(1S,3R)-5-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexane-1,3-diol
SMILESONc1ccc(F)cc1OC1C[C@@H](O)C[C@@H](O)C1
InChIInChI=1S/C12H16FNO4/c13-7-1-2-11(14-17)12(3-7)18-10-5-8(15)4-9(16)6-10/h1-3,8-10,14-17H,4-6H2/t8-,9+,10?
InChIKeyLVWULHXMYAHYEI-ULKQDVFKSA-N
MW257.26 g/mol
LogP1.28
Rot. Bonds3

About cis-(1S,3R)-5-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexane-1,3-diol

cis-(1S,3R)-5-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexane-1,3-diol (PubChem CID 88900498) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is cis-(1S,3R)-5-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexane-1,3-diol.

Molecular Properties

Compound Namecis-(1S,3R)-5-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexane-1,3-diol
PubChem CID88900498
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Namecis-(1S,3R)-5-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexane-1,3-diol
SMILESONc1ccc(F)cc1OC1C[C@@H](O)C[C@@H](O)C1
InChIInChI=1S/C12H16FNO4/c13-7-1-2-11(14-17)12(3-7)18-10-5-8(15)4-9(16)6-10/h1-3,8-10,14-17H,4-6H2/t8-,9+,10?
InChIKeyLVWULHXMYAHYEI-ULKQDVFKSA-N
XLogP1.28
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-fluoro-2-(hydroxyamino)phenoxy]cyclobutyl]acetamide
CID 88900130
3-(2,5-difluorophenoxy)cyclobutan-1-ol
CID 66346063
3-(2-chloro-4-fluorophenoxy)cyclobutan-1-ol
CID 66346048
N-[4-fluoro-2-[(1S,2S)-2-methoxycyclohexyl]oxyphenyl]hydroxylamine
CID 118242697
tert-butyl N-[3-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexyl]-N-methylcarbamate
CID 118242693
methyl 3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxylate
CID 139373983
3-(2,5-difluorophenoxy)-N-methylcyclobutan-1-amine
CID 66351796
4-(5-fluoro-2-nitrophenoxy)cyclopentane-1,2-diol
CID 76781849
3-(5-fluoro-2-methoxyphenoxy)-N-methylcyclobutane-1-carboxamide
CID 139373831
2-(3,5-dimethylcyclohexyl)oxy-4-fluoro-1-methylbenzene
CID 102990439
N-[3-(2-amino-5-fluorophenoxy)cyclobutyl]acetamide
CID 58421710
3-(2,4-dibromophenoxy)cyclobutan-1-ol
CID 66346486

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-5-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexane-1,3-diol?
The IUPAC name of cis-(1S,3R)-5-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexane-1,3-diol (CID 88900498) is cis-(1S,3R)-5-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexane-1,3-diol.
What is the SMILES notation for cis-(1S,3R)-5-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexane-1,3-diol?
The canonical SMILES for cis-(1S,3R)-5-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexane-1,3-diol is ONc1ccc(F)cc1OC1C[C@@H](O)C[C@@H](O)C1.
What is the InChIKey of cis-(1S,3R)-5-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexane-1,3-diol?
The InChIKey is LVWULHXMYAHYEI-ULKQDVFKSA-N. The full InChI is InChI=1S/C12H16FNO4/c13-7-1-2-11(14-17)12(3-7)18-10-5-8(15)4-9(16)6-10/h1-3,8-10,14-17H,4-6H2/t8-,9+,10?.
What are the key properties of cis-(1S,3R)-5-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexane-1,3-diol?
cis-(1S,3R)-5-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexane-1,3-diol has a molecular weight of 257.26 g/mol, XLogP of 1.28, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-5-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexane-1,3-diol is sourced from PubChem (CID 88900498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).