2,2,2-trifluoro-N-[(4-methylpiperidin-1-ium-4-yl)methyl]acetamide

C9H16F3N2O+ — CID 21036996

IUPAC2,2,2-trifluoro-N-[(4-methylpiperidin-1-ium-4-yl)methyl]acetamide
SMILESCC1(CNC(=O)C(F)(F)F)CC[NH2+]CC1
InChIInChI=1S/C9H15F3N2O/c1-8(2-4-13-5-3-8)6-14-7(15)9(10,11)12/h13H,2-6H2,1H3,(H,14,15)/p+1
InChIKeyFUFNEIGFASTCRR-UHFFFAOYSA-O
MW225.23 g/mol
LogP0.03
Rot. Bonds2

About 2,2,2-trifluoro-N-[(4-methylpiperidin-1-ium-4-yl)methyl]acetamide

2,2,2-trifluoro-N-[(4-methylpiperidin-1-ium-4-yl)methyl]acetamide (PubChem CID 21036996) has the molecular formula C9H16F3N2O+ and a molecular weight of 225.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(4-methylpiperidin-1-ium-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(4-methylpiperidin-1-ium-4-yl)methyl]acetamide
PubChem CID21036996
Molecular FormulaC9H16F3N2O+
Molecular Weight225.23 g/mol
Exact Mass225.12
IUPAC Name2,2,2-trifluoro-N-[(4-methylpiperidin-1-ium-4-yl)methyl]acetamide
SMILESCC1(CNC(=O)C(F)(F)F)CC[NH2+]CC1
InChIInChI=1S/C9H15F3N2O/c1-8(2-4-13-5-3-8)6-14-7(15)9(10,11)12/h13H,2-6H2,1H3,(H,14,15)/p+1
InChIKeyFUFNEIGFASTCRR-UHFFFAOYSA-O
XLogP0.03
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(4-methylpiperidin-1-ium-4-yl)methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(4-methylpiperidin-1-ium-4-yl)methyl]acetamide (CID 21036996) is 2,2,2-trifluoro-N-[(4-methylpiperidin-1-ium-4-yl)methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(4-methylpiperidin-1-ium-4-yl)methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(4-methylpiperidin-1-ium-4-yl)methyl]acetamide is CC1(CNC(=O)C(F)(F)F)CC[NH2+]CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[(4-methylpiperidin-1-ium-4-yl)methyl]acetamide?
The InChIKey is FUFNEIGFASTCRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15F3N2O/c1-8(2-4-13-5-3-8)6-14-7(15)9(10,11)12/h13H,2-6H2,1H3,(H,14,15)/p+1.
What are the key properties of 2,2,2-trifluoro-N-[(4-methylpiperidin-1-ium-4-yl)methyl]acetamide?
2,2,2-trifluoro-N-[(4-methylpiperidin-1-ium-4-yl)methyl]acetamide has a molecular weight of 225.23 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(4-methylpiperidin-1-ium-4-yl)methyl]acetamide is sourced from PubChem (CID 21036996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).