2-[1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-2-yl]ethanol

C13H19ClFN3O — CID 103552462

IUPAC2-[1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-2-yl]ethanol
SMILESNc1cc(N)c(N2CCCCC2CCO)c(F)c1Cl
InChIInChI=1S/C13H19ClFN3O/c14-11-9(16)7-10(17)13(12(11)15)18-5-2-1-3-8(18)4-6-19/h7-8,19H,1-6,16-17H2
InChIKeyPWTNDVQJCADPOV-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.38
Rot. Bonds3

About 2-[1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-2-yl]ethanol

2-[1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-2-yl]ethanol (PubChem CID 103552462) has the molecular formula C13H19ClFN3O and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-[1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-2-yl]ethanol
PubChem CID103552462
Molecular FormulaC13H19ClFN3O
Molecular Weight287.77 g/mol
Exact Mass287.12
IUPAC Name2-[1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-2-yl]ethanol
SMILESNc1cc(N)c(N2CCCCC2CCO)c(F)c1Cl
InChIInChI=1S/C13H19ClFN3O/c14-11-9(16)7-10(17)13(12(11)15)18-5-2-1-3-8(18)4-6-19/h7-8,19H,1-6,16-17H2
InChIKeyPWTNDVQJCADPOV-UHFFFAOYSA-N
XLogP2.38
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-2-yl]ethanol?
The IUPAC name of 2-[1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-2-yl]ethanol (CID 103552462) is 2-[1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-2-yl]ethanol?
The canonical SMILES for 2-[1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-2-yl]ethanol is Nc1cc(N)c(N2CCCCC2CCO)c(F)c1Cl.
What is the InChIKey of 2-[1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-2-yl]ethanol?
The InChIKey is PWTNDVQJCADPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3O/c14-11-9(16)7-10(17)13(12(11)15)18-5-2-1-3-8(18)4-6-19/h7-8,19H,1-6,16-17H2.
What are the key properties of 2-[1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-2-yl]ethanol?
2-[1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-2-yl]ethanol has a molecular weight of 287.77 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-2-yl]ethanol is sourced from PubChem (CID 103552462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).