1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-4-ol

C11H15ClFN3O — CID 103552450

IUPAC1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-4-ol
SMILESNc1cc(N)c(N2CCC(O)CC2)c(F)c1Cl
InChIInChI=1S/C11H15ClFN3O/c12-9-7(14)5-8(15)11(10(9)13)16-3-1-6(17)2-4-16/h5-6,17H,1-4,14-15H2
InChIKeyVLVVQLIOAYFAJV-UHFFFAOYSA-N
MW259.71 g/mol
LogP1.60
Rot. Bonds1

About 1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-4-ol

1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-4-ol (PubChem CID 103552450) has the molecular formula C11H15ClFN3O and a molecular weight of 259.71 g/mol. Its IUPAC name is 1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-4-ol
PubChem CID103552450
Molecular FormulaC11H15ClFN3O
Molecular Weight259.71 g/mol
Exact Mass259.09
IUPAC Name1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-4-ol
SMILESNc1cc(N)c(N2CCC(O)CC2)c(F)c1Cl
InChIInChI=1S/C11H15ClFN3O/c12-9-7(14)5-8(15)11(10(9)13)16-3-1-6(17)2-4-16/h5-6,17H,1-4,14-15H2
InChIKeyVLVVQLIOAYFAJV-UHFFFAOYSA-N
XLogP1.60
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 51.60
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 1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-4-ol?
The IUPAC name of 1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-4-ol (CID 103552450) is 1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-4-ol.
What is the SMILES notation for 1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-4-ol?
The canonical SMILES for 1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-4-ol is Nc1cc(N)c(N2CCC(O)CC2)c(F)c1Cl.
What is the InChIKey of 1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-4-ol?
The InChIKey is VLVVQLIOAYFAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFN3O/c12-9-7(14)5-8(15)11(10(9)13)16-3-1-6(17)2-4-16/h5-6,17H,1-4,14-15H2.
What are the key properties of 1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-4-ol?
1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-4-ol has a molecular weight of 259.71 g/mol, XLogP of 1.60, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-diamino-3-chloro-2-fluorophenyl)piperidin-4-ol is sourced from PubChem (CID 103552450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).