[4-(hydroxymethyl)piperidin-4-yl] 2,2,2-trifluoroacetate

C8H12F3NO3 — CID 67270918

IUPAC[4-(hydroxymethyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1(CO)CCNCC1)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)6(14)15-7(5-13)1-3-12-4-2-7/h12-13H,1-5H2
InChIKeyRNAVPWUSHALEEV-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.21
Rot. Bonds2

About [4-(hydroxymethyl)piperidin-4-yl] 2,2,2-trifluoroacetate

[4-(hydroxymethyl)piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 67270918) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is [4-(hydroxymethyl)piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(hydroxymethyl)piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID67270918
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name[4-(hydroxymethyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1(CO)CCNCC1)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)6(14)15-7(5-13)1-3-12-4-2-7/h12-13H,1-5H2
InChIKeyRNAVPWUSHALEEV-UHFFFAOYSA-N
XLogP0.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(hydroxymethyl)piperidin-4-yl] 2,2,2-trifluoroacetate (CID 67270918) is [4-(hydroxymethyl)piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(hydroxymethyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(hydroxymethyl)piperidin-4-yl] 2,2,2-trifluoroacetate is O=C(OC1(CO)CCNCC1)C(F)(F)F.
What is the InChIKey of [4-(hydroxymethyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is RNAVPWUSHALEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c9-8(10,11)6(14)15-7(5-13)1-3-12-4-2-7/h12-13H,1-5H2.
What are the key properties of [4-(hydroxymethyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
[4-(hydroxymethyl)piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 227.18 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67270918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).