4-(1,1-difluoroethyl)-1-methanidylpiperidin-1-ium-4-ol

C8H15F2NO — CID 58123612

IUPAC4-(1,1-difluoroethyl)-1-methanidylpiperidin-1-ium-4-ol
SMILES[CH2-][NH+]1CCC(O)(C(C)(F)F)CC1
InChIInChI=1S/C8H15F2NO/c1-7(9,10)8(12)3-5-11(2)6-4-8/h11-12H,2-6H2,1H3
InChIKeyHZSDQHRLYDQQHF-UHFFFAOYSA-N
MW179.21 g/mol
LogP-0.16
Rot. Bonds1

About 4-(1,1-difluoroethyl)-1-methanidylpiperidin-1-ium-4-ol

4-(1,1-difluoroethyl)-1-methanidylpiperidin-1-ium-4-ol (PubChem CID 58123612) has the molecular formula C8H15F2NO and a molecular weight of 179.21 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-1-methanidylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-1-methanidylpiperidin-1-ium-4-ol
PubChem CID58123612
Molecular FormulaC8H15F2NO
Molecular Weight179.21 g/mol
Exact Mass179.11
IUPAC Name4-(1,1-difluoroethyl)-1-methanidylpiperidin-1-ium-4-ol
SMILES[CH2-][NH+]1CCC(O)(C(C)(F)F)CC1
InChIInChI=1S/C8H15F2NO/c1-7(9,10)8(12)3-5-11(2)6-4-8/h11-12H,2-6H2,1H3
InChIKeyHZSDQHRLYDQQHF-UHFFFAOYSA-N
XLogP-0.16
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.21
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-1-methanidylpiperidin-1-ium-4-ol?
The IUPAC name of 4-(1,1-difluoroethyl)-1-methanidylpiperidin-1-ium-4-ol (CID 58123612) is 4-(1,1-difluoroethyl)-1-methanidylpiperidin-1-ium-4-ol.
What is the SMILES notation for 4-(1,1-difluoroethyl)-1-methanidylpiperidin-1-ium-4-ol?
The canonical SMILES for 4-(1,1-difluoroethyl)-1-methanidylpiperidin-1-ium-4-ol is [CH2-][NH+]1CCC(O)(C(C)(F)F)CC1.
What is the InChIKey of 4-(1,1-difluoroethyl)-1-methanidylpiperidin-1-ium-4-ol?
The InChIKey is HZSDQHRLYDQQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO/c1-7(9,10)8(12)3-5-11(2)6-4-8/h11-12H,2-6H2,1H3.
What are the key properties of 4-(1,1-difluoroethyl)-1-methanidylpiperidin-1-ium-4-ol?
4-(1,1-difluoroethyl)-1-methanidylpiperidin-1-ium-4-ol has a molecular weight of 179.21 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-1-methanidylpiperidin-1-ium-4-ol is sourced from PubChem (CID 58123612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).