3,3-dimethyl-4-(2,3,4-trifluorophenyl)piperidin-4-ol

C13H16F3NO — CID 114235637

IUPAC3,3-dimethyl-4-(2,3,4-trifluorophenyl)piperidin-4-ol
SMILESCC1(C)CNCCC1(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H16F3NO/c1-12(2)7-17-6-5-13(12,18)8-3-4-9(14)11(16)10(8)15/h3-4,17-18H,5-7H2,1-2H3
InChIKeyGQDATPAABSPRAM-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.31
Rot. Bonds1

About 3,3-dimethyl-4-(2,3,4-trifluorophenyl)piperidin-4-ol

3,3-dimethyl-4-(2,3,4-trifluorophenyl)piperidin-4-ol (PubChem CID 114235637) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 3,3-dimethyl-4-(2,3,4-trifluorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-(2,3,4-trifluorophenyl)piperidin-4-ol
PubChem CID114235637
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name3,3-dimethyl-4-(2,3,4-trifluorophenyl)piperidin-4-ol
SMILESCC1(C)CNCCC1(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H16F3NO/c1-12(2)7-17-6-5-13(12,18)8-3-4-9(14)11(16)10(8)15/h3-4,17-18H,5-7H2,1-2H3
InChIKeyGQDATPAABSPRAM-UHFFFAOYSA-N
XLogP2.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(2,3,4-trifluorophenyl)piperidin-4-ol?
The IUPAC name of 3,3-dimethyl-4-(2,3,4-trifluorophenyl)piperidin-4-ol (CID 114235637) is 3,3-dimethyl-4-(2,3,4-trifluorophenyl)piperidin-4-ol.
What is the SMILES notation for 3,3-dimethyl-4-(2,3,4-trifluorophenyl)piperidin-4-ol?
The canonical SMILES for 3,3-dimethyl-4-(2,3,4-trifluorophenyl)piperidin-4-ol is CC1(C)CNCCC1(O)c1ccc(F)c(F)c1F.
What is the InChIKey of 3,3-dimethyl-4-(2,3,4-trifluorophenyl)piperidin-4-ol?
The InChIKey is GQDATPAABSPRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-12(2)7-17-6-5-13(12,18)8-3-4-9(14)11(16)10(8)15/h3-4,17-18H,5-7H2,1-2H3.
What are the key properties of 3,3-dimethyl-4-(2,3,4-trifluorophenyl)piperidin-4-ol?
3,3-dimethyl-4-(2,3,4-trifluorophenyl)piperidin-4-ol has a molecular weight of 259.27 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(2,3,4-trifluorophenyl)piperidin-4-ol is sourced from PubChem (CID 114235637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).