1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol

C13H17ClFNO3 — CID 157039067

IUPAC1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol
SMILESOC1CN(CCc2ccc(Cl)cc2F)CC(O)C1O
InChIInChI=1S/C13H17ClFNO3/c14-9-2-1-8(10(15)5-9)3-4-16-6-11(17)13(19)12(18)7-16/h1-2,5,11-13,17-19H,3-4,6-7H2
InChIKeyHHVYSMQUDPKIDR-UHFFFAOYSA-N
MW289.73 g/mol
LogP0.42
Rot. Bonds3

About 1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol

1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol (PubChem CID 157039067) has the molecular formula C13H17ClFNO3 and a molecular weight of 289.73 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol
PubChem CID157039067
Molecular FormulaC13H17ClFNO3
Molecular Weight289.73 g/mol
Exact Mass289.09
IUPAC Name1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol
SMILESOC1CN(CCc2ccc(Cl)cc2F)CC(O)C1O
InChIInChI=1S/C13H17ClFNO3/c14-9-2-1-8(10(15)5-9)3-4-16-6-11(17)13(19)12(18)7-16/h1-2,5,11-13,17-19H,3-4,6-7H2
InChIKeyHHVYSMQUDPKIDR-UHFFFAOYSA-N
XLogP0.42
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol?
The IUPAC name of 1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol (CID 157039067) is 1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol.
What is the SMILES notation for 1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol?
The canonical SMILES for 1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol is OC1CN(CCc2ccc(Cl)cc2F)CC(O)C1O.
What is the InChIKey of 1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol?
The InChIKey is HHVYSMQUDPKIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3/c14-9-2-1-8(10(15)5-9)3-4-16-6-11(17)13(19)12(18)7-16/h1-2,5,11-13,17-19H,3-4,6-7H2.
What are the key properties of 1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol?
1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol has a molecular weight of 289.73 g/mol, XLogP of 0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-fluorophenyl)ethyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157039067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).