1-fluoropiperidine;bis(2,2,2-trifluoroacetic acid)

C9H12F7NO4 — CID 87362137

IUPAC1-fluoropiperidine;bis(2,2,2-trifluoroacetic acid)
SMILESFN1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10FN.2C2HF3O2/c6-7-4-2-1-3-5-7;2*3-2(4,5)1(6)7/h1-5H2;2*(H,6,7)
InChIKeyBZGFVKNIBQUWPT-UHFFFAOYSA-N
MW331.18 g/mol
LogP2.62
Rot. Bonds

About 1-fluoropiperidine;bis(2,2,2-trifluoroacetic acid)

1-fluoropiperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87362137) has the molecular formula C9H12F7NO4 and a molecular weight of 331.18 g/mol. Its IUPAC name is 1-fluoropiperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-fluoropiperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87362137
Molecular FormulaC9H12F7NO4
Molecular Weight331.18 g/mol
Exact Mass331.07
IUPAC Name1-fluoropiperidine;bis(2,2,2-trifluoroacetic acid)
SMILESFN1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10FN.2C2HF3O2/c6-7-4-2-1-3-5-7;2*3-2(4,5)1(6)7/h1-5H2;2*(H,6,7)
InChIKeyBZGFVKNIBQUWPT-UHFFFAOYSA-N
XLogP2.62
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoropiperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-fluoropiperidine;bis(2,2,2-trifluoroacetic acid) (CID 87362137) is 1-fluoropiperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-fluoropiperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-fluoropiperidine;bis(2,2,2-trifluoroacetic acid) is FN1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-fluoropiperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BZGFVKNIBQUWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10FN.2C2HF3O2/c6-7-4-2-1-3-5-7;2*3-2(4,5)1(6)7/h1-5H2;2*(H,6,7).
What are the key properties of 1-fluoropiperidine;bis(2,2,2-trifluoroacetic acid)?
1-fluoropiperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 331.18 g/mol, XLogP of 2.62, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoropiperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87362137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).