2,2,2-trifluoroethyl 1-carbonofluoridoylpiperidine-4-carboxylate

C9H11F4NO3 — CID 58527732

IUPAC2,2,2-trifluoroethyl 1-carbonofluoridoylpiperidine-4-carboxylate
SMILESO=C(OCC(F)(F)F)C1CCN(C(=O)F)CC1
InChIInChI=1S/C9H11F4NO3/c10-8(16)14-3-1-6(2-4-14)7(15)17-5-9(11,12)13/h6H,1-5H2
InChIKeyHKXYWFSKTMTLIJ-UHFFFAOYSA-N
MW257.18 g/mol
LogP1.89
Rot. Bonds2

About 2,2,2-trifluoroethyl 1-carbonofluoridoylpiperidine-4-carboxylate

2,2,2-trifluoroethyl 1-carbonofluoridoylpiperidine-4-carboxylate (PubChem CID 58527732) has the molecular formula C9H11F4NO3 and a molecular weight of 257.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1-carbonofluoridoylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1-carbonofluoridoylpiperidine-4-carboxylate
PubChem CID58527732
Molecular FormulaC9H11F4NO3
Molecular Weight257.18 g/mol
Exact Mass257.07
IUPAC Name2,2,2-trifluoroethyl 1-carbonofluoridoylpiperidine-4-carboxylate
SMILESO=C(OCC(F)(F)F)C1CCN(C(=O)F)CC1
InChIInChI=1S/C9H11F4NO3/c10-8(16)14-3-1-6(2-4-14)7(15)17-5-9(11,12)13/h6H,1-5H2
InChIKeyHKXYWFSKTMTLIJ-UHFFFAOYSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 690430
CID 690430
CID 670003
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CID 16641058
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CID 601868
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CID 146161419
CID 146161419
CID 20081481
CID 20081481
CID 588490
CID 588490
CID 22217585
CID 22217585
CID 16227155
CID 16227155
CID 18071331
CID 18071331
CID 19622894
CID 19622894
CID 43423506
CID 43423506

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1-carbonofluoridoylpiperidine-4-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 1-carbonofluoridoylpiperidine-4-carboxylate (CID 58527732) is 2,2,2-trifluoroethyl 1-carbonofluoridoylpiperidine-4-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1-carbonofluoridoylpiperidine-4-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 1-carbonofluoridoylpiperidine-4-carboxylate is O=C(OCC(F)(F)F)C1CCN(C(=O)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 1-carbonofluoridoylpiperidine-4-carboxylate?
The InChIKey is HKXYWFSKTMTLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4NO3/c10-8(16)14-3-1-6(2-4-14)7(15)17-5-9(11,12)13/h6H,1-5H2.
What are the key properties of 2,2,2-trifluoroethyl 1-carbonofluoridoylpiperidine-4-carboxylate?
2,2,2-trifluoroethyl 1-carbonofluoridoylpiperidine-4-carboxylate has a molecular weight of 257.18 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1-carbonofluoridoylpiperidine-4-carboxylate is sourced from PubChem (CID 58527732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).