3,3-difluoro-1-methylpiperidine;2,2,2-trifluoroacetic acid

C8H12F5NO2 — CID 175220431

IUPAC3,3-difluoro-1-methylpiperidine;2,2,2-trifluoroacetic acid
SMILESCN1CCCC(F)(F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11F2N.C2HF3O2/c1-9-4-2-3-6(7,8)5-9;3-2(4,5)1(6)7/h2-5H2,1H3;(H,6,7)
InChIKeyMEDLQRKGZNQCAD-UHFFFAOYSA-N
MW249.18 g/mol
LogP1.98
Rot. Bonds

About 3,3-difluoro-1-methylpiperidine;2,2,2-trifluoroacetic acid

3,3-difluoro-1-methylpiperidine;2,2,2-trifluoroacetic acid (PubChem CID 175220431) has the molecular formula C8H12F5NO2 and a molecular weight of 249.18 g/mol. Its IUPAC name is 3,3-difluoro-1-methylpiperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,3-difluoro-1-methylpiperidine;2,2,2-trifluoroacetic acid
PubChem CID175220431
Molecular FormulaC8H12F5NO2
Molecular Weight249.18 g/mol
Exact Mass249.08
IUPAC Name3,3-difluoro-1-methylpiperidine;2,2,2-trifluoroacetic acid
SMILESCN1CCCC(F)(F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11F2N.C2HF3O2/c1-9-4-2-3-6(7,8)5-9;3-2(4,5)1(6)7/h2-5H2,1H3;(H,6,7)
InChIKeyMEDLQRKGZNQCAD-UHFFFAOYSA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-methylpiperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,3-difluoro-1-methylpiperidine;2,2,2-trifluoroacetic acid (CID 175220431) is 3,3-difluoro-1-methylpiperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,3-difluoro-1-methylpiperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,3-difluoro-1-methylpiperidine;2,2,2-trifluoroacetic acid is CN1CCCC(F)(F)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,3-difluoro-1-methylpiperidine;2,2,2-trifluoroacetic acid?
The InChIKey is MEDLQRKGZNQCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2N.C2HF3O2/c1-9-4-2-3-6(7,8)5-9;3-2(4,5)1(6)7/h2-5H2,1H3;(H,6,7).
What are the key properties of 3,3-difluoro-1-methylpiperidine;2,2,2-trifluoroacetic acid?
3,3-difluoro-1-methylpiperidine;2,2,2-trifluoroacetic acid has a molecular weight of 249.18 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-methylpiperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175220431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).