(2S,4S)-2-(azidomethyl)-4-(trifluoromethyl)oxolane

C6H8F3N3O — CID 125456427

IUPAC(2S,4S)-2-(azidomethyl)-4-(trifluoromethyl)oxolane
SMILES[N-]=[N+]=NC[C@@H]1C[C@H](C(F)(F)F)CO1
InChIInChI=1S/C6H8F3N3O/c7-6(8,9)4-1-5(13-3-4)2-11-12-10/h4-5H,1-3H2/t4-,5-/m0/s1
InChIKeyMMMLYEQPIMKRTM-WHFBIAKZSA-N
MW195.14 g/mol
LogP2.26
Rot. Bonds2

About (2S,4S)-2-(azidomethyl)-4-(trifluoromethyl)oxolane

(2S,4S)-2-(azidomethyl)-4-(trifluoromethyl)oxolane (PubChem CID 125456427) has the molecular formula C6H8F3N3O and a molecular weight of 195.14 g/mol. Its IUPAC name is (2S,4S)-2-(azidomethyl)-4-(trifluoromethyl)oxolane.

Molecular Properties

Compound Name(2S,4S)-2-(azidomethyl)-4-(trifluoromethyl)oxolane
PubChem CID125456427
Molecular FormulaC6H8F3N3O
Molecular Weight195.14 g/mol
Exact Mass195.06
IUPAC Name(2S,4S)-2-(azidomethyl)-4-(trifluoromethyl)oxolane
SMILES[N-]=[N+]=NC[C@@H]1C[C@H](C(F)(F)F)CO1
InChIInChI=1S/C6H8F3N3O/c7-6(8,9)4-1-5(13-3-4)2-11-12-10/h4-5H,1-3H2/t4-,5-/m0/s1
InChIKeyMMMLYEQPIMKRTM-WHFBIAKZSA-N
XLogP2.26
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 52.26
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 (2S,4S)-2-(azidomethyl)-4-(trifluoromethyl)oxolane?
The IUPAC name of (2S,4S)-2-(azidomethyl)-4-(trifluoromethyl)oxolane (CID 125456427) is (2S,4S)-2-(azidomethyl)-4-(trifluoromethyl)oxolane.
What is the SMILES notation for (2S,4S)-2-(azidomethyl)-4-(trifluoromethyl)oxolane?
The canonical SMILES for (2S,4S)-2-(azidomethyl)-4-(trifluoromethyl)oxolane is [N-]=[N+]=NC[C@@H]1C[C@H](C(F)(F)F)CO1.
What is the InChIKey of (2S,4S)-2-(azidomethyl)-4-(trifluoromethyl)oxolane?
The InChIKey is MMMLYEQPIMKRTM-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H8F3N3O/c7-6(8,9)4-1-5(13-3-4)2-11-12-10/h4-5H,1-3H2/t4-,5-/m0/s1.
What are the key properties of (2S,4S)-2-(azidomethyl)-4-(trifluoromethyl)oxolane?
(2S,4S)-2-(azidomethyl)-4-(trifluoromethyl)oxolane has a molecular weight of 195.14 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(azidomethyl)-4-(trifluoromethyl)oxolane is sourced from PubChem (CID 125456427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).