1-acetyl-4-(trifluoromethyl)piperidine-4-carboxylic acid

C9H12F3NO3 — CID 118218315

IUPAC1-acetyl-4-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCC(=O)N1CCC(C(=O)O)(C(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO3/c1-6(14)13-4-2-8(3-5-13,7(15)16)9(10,11)12/h2-5H2,1H3,(H,15,16)
InChIKeyJWBPZLPHYXBCCV-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.26
Rot. Bonds1

About 1-acetyl-4-(trifluoromethyl)piperidine-4-carboxylic acid

1-acetyl-4-(trifluoromethyl)piperidine-4-carboxylic acid (PubChem CID 118218315) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 1-acetyl-4-(trifluoromethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-4-(trifluoromethyl)piperidine-4-carboxylic acid
PubChem CID118218315
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name1-acetyl-4-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCC(=O)N1CCC(C(=O)O)(C(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO3/c1-6(14)13-4-2-8(3-5-13,7(15)16)9(10,11)12/h2-5H2,1H3,(H,15,16)
InChIKeyJWBPZLPHYXBCCV-UHFFFAOYSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(trifluoromethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-acetyl-4-(trifluoromethyl)piperidine-4-carboxylic acid (CID 118218315) is 1-acetyl-4-(trifluoromethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-acetyl-4-(trifluoromethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-acetyl-4-(trifluoromethyl)piperidine-4-carboxylic acid is CC(=O)N1CCC(C(=O)O)(C(F)(F)F)CC1.
What is the InChIKey of 1-acetyl-4-(trifluoromethyl)piperidine-4-carboxylic acid?
The InChIKey is JWBPZLPHYXBCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-6(14)13-4-2-8(3-5-13,7(15)16)9(10,11)12/h2-5H2,1H3,(H,15,16).
What are the key properties of 1-acetyl-4-(trifluoromethyl)piperidine-4-carboxylic acid?
1-acetyl-4-(trifluoromethyl)piperidine-4-carboxylic acid has a molecular weight of 239.19 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(trifluoromethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 118218315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).