2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone

C8H12F2N4O — CID 129497274

IUPAC2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone
SMILES[N-]=[N+]=NCC(=O)N1CCC[C@H](C(F)F)C1
InChIInChI=1S/C8H12F2N4O/c9-8(10)6-2-1-3-14(5-6)7(15)4-12-13-11/h6,8H,1-5H2/t6-/m0/s1
InChIKeyMHUGIWLSABVZOZ-LURJTMIESA-N
MW218.21 g/mol
LogP1.80
Rot. Bonds3

About 2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone

2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone (PubChem CID 129497274) has the molecular formula C8H12F2N4O and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone
PubChem CID129497274
Molecular FormulaC8H12F2N4O
Molecular Weight218.21 g/mol
Exact Mass218.10
IUPAC Name2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone
SMILES[N-]=[N+]=NCC(=O)N1CCC[C@H](C(F)F)C1
InChIInChI=1S/C8H12F2N4O/c9-8(10)6-2-1-3-14(5-6)7(15)4-12-13-11/h6,8H,1-5H2/t6-/m0/s1
InChIKeyMHUGIWLSABVZOZ-LURJTMIESA-N
XLogP1.80
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone (CID 129497274) is 2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone is [N-]=[N+]=NCC(=O)N1CCC[C@H](C(F)F)C1.
What is the InChIKey of 2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is MHUGIWLSABVZOZ-LURJTMIESA-N. The full InChI is InChI=1S/C8H12F2N4O/c9-8(10)6-2-1-3-14(5-6)7(15)4-12-13-11/h6,8H,1-5H2/t6-/m0/s1.
What are the key properties of 2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone?
2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 218.21 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 129497274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).