trifluoromethyl 9-iodo-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

C8H10F3IN2O3 — CID 162591214

IUPACtrifluoromethyl 9-iodo-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESO=C(OC(F)(F)F)N1CC2COCC(C1)N2I
InChIInChI=1S/C8H10F3IN2O3/c9-8(10,11)17-7(15)13-1-5-3-16-4-6(2-13)14(5)12/h5-6H,1-4H2
InChIKeyDILOVVLQKPRBHY-UHFFFAOYSA-N
MW366.08 g/mol
LogP1.38
Rot. Bonds

About trifluoromethyl 9-iodo-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

trifluoromethyl 9-iodo-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 162591214) has the molecular formula C8H10F3IN2O3 and a molecular weight of 366.08 g/mol. Its IUPAC name is trifluoromethyl 9-iodo-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl 9-iodo-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID162591214
Molecular FormulaC8H10F3IN2O3
Molecular Weight366.08 g/mol
Exact Mass365.97
IUPAC Nametrifluoromethyl 9-iodo-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESO=C(OC(F)(F)F)N1CC2COCC(C1)N2I
InChIInChI=1S/C8H10F3IN2O3/c9-8(10,11)17-7(15)13-1-5-3-16-4-6(2-13)14(5)12/h5-6H,1-4H2
InChIKeyDILOVVLQKPRBHY-UHFFFAOYSA-N
XLogP1.38
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.08
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 9-iodo-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of trifluoromethyl 9-iodo-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (CID 162591214) is trifluoromethyl 9-iodo-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for trifluoromethyl 9-iodo-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for trifluoromethyl 9-iodo-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is O=C(OC(F)(F)F)N1CC2COCC(C1)N2I.
What is the InChIKey of trifluoromethyl 9-iodo-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is DILOVVLQKPRBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3IN2O3/c9-8(10,11)17-7(15)13-1-5-3-16-4-6(2-13)14(5)12/h5-6H,1-4H2.
What are the key properties of trifluoromethyl 9-iodo-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
trifluoromethyl 9-iodo-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 366.08 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 9-iodo-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 162591214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).