2,4,4-trifluoropiperidine-1-carboxylic acid

C6H8F3NO2 — CID 67251611

IUPAC2,4,4-trifluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(F)CC1F
InChIInChI=1S/C6H8F3NO2/c7-4-3-6(8,9)1-2-10(4)5(11)12/h4H,1-3H2,(H,11,12)
InChIKeyBJXTZSPCVBUPSL-UHFFFAOYSA-N
MW183.13 g/mol
LogP1.69
Rot. Bonds

About 2,4,4-trifluoropiperidine-1-carboxylic acid

2,4,4-trifluoropiperidine-1-carboxylic acid (PubChem CID 67251611) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is 2,4,4-trifluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2,4,4-trifluoropiperidine-1-carboxylic acid
PubChem CID67251611
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name2,4,4-trifluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(F)CC1F
InChIInChI=1S/C6H8F3NO2/c7-4-3-6(8,9)1-2-10(4)5(11)12/h4H,1-3H2,(H,11,12)
InChIKeyBJXTZSPCVBUPSL-UHFFFAOYSA-N
XLogP1.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trifluoropiperidine-1-carboxylic acid?
The IUPAC name of 2,4,4-trifluoropiperidine-1-carboxylic acid (CID 67251611) is 2,4,4-trifluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 2,4,4-trifluoropiperidine-1-carboxylic acid?
The canonical SMILES for 2,4,4-trifluoropiperidine-1-carboxylic acid is O=C(O)N1CCC(F)(F)CC1F.
What is the InChIKey of 2,4,4-trifluoropiperidine-1-carboxylic acid?
The InChIKey is BJXTZSPCVBUPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO2/c7-4-3-6(8,9)1-2-10(4)5(11)12/h4H,1-3H2,(H,11,12).
What are the key properties of 2,4,4-trifluoropiperidine-1-carboxylic acid?
2,4,4-trifluoropiperidine-1-carboxylic acid has a molecular weight of 183.13 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trifluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 67251611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).