[4-(trifluoromethyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate

C9H11F6NO2 — CID 170566935

IUPAC[4-(trifluoromethyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate
SMILESO=C(OCC1(C(F)(F)F)CCNCC1)C(F)(F)F
InChIInChI=1S/C9H11F6NO2/c10-8(11,12)6(17)18-5-7(9(13,14)15)1-3-16-4-2-7/h16H,1-5H2
InChIKeyHCLIFKFNAXFULF-UHFFFAOYSA-N
MW279.18 g/mol
LogP2.02
Rot. Bonds2

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

[4-(trifluoromethyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 170566935) has the molecular formula C9H11F6NO2 and a molecular weight of 279.18 g/mol. Its IUPAC name is [4-(trifluoromethyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(trifluoromethyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate
PubChem CID170566935
Molecular FormulaC9H11F6NO2
Molecular Weight279.18 g/mol
Exact Mass279.07
IUPAC Name[4-(trifluoromethyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate
SMILESO=C(OCC1(C(F)(F)F)CCNCC1)C(F)(F)F
InChIInChI=1S/C9H11F6NO2/c10-8(11,12)6(17)18-5-7(9(13,14)15)1-3-16-4-2-7/h16H,1-5H2
InChIKeyHCLIFKFNAXFULF-UHFFFAOYSA-N
XLogP2.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(trifluoromethyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [4-(trifluoromethyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate (CID 170566935) is [4-(trifluoromethyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(trifluoromethyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(trifluoromethyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate is O=C(OCC1(C(F)(F)F)CCNCC1)C(F)(F)F.
What is the InChIKey of [4-(trifluoromethyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is HCLIFKFNAXFULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6NO2/c10-8(11,12)6(17)18-5-7(9(13,14)15)1-3-16-4-2-7/h16H,1-5H2.
What are the key properties of [4-(trifluoromethyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate?
[4-(trifluoromethyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 279.18 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 170566935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).