(1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C12H16F4N4O — CID 118770132

IUPAC(1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESFC(F)C(F)(F)CCN1CC[C@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C12H16F4N4O/c13-11(14)12(15,16)2-4-19-3-1-10-9(6-19)20-8(7-21-10)5-17-18-20/h5,9-11H,1-4,6-7H2/t9-,10+/m0/s1
InChIKeyNPCJWUMWYYKQOT-VHSXEESVSA-N
MW308.28 g/mol
LogP1.71
Rot. Bonds4

About (1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118770132) has the molecular formula C12H16F4N4O and a molecular weight of 308.28 g/mol. Its IUPAC name is (1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118770132
Molecular FormulaC12H16F4N4O
Molecular Weight308.28 g/mol
Exact Mass308.13
IUPAC Name(1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESFC(F)C(F)(F)CCN1CC[C@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C12H16F4N4O/c13-11(14)12(15,16)2-4-19-3-1-10-9(6-19)20-8(7-21-10)5-17-18-20/h5,9-11H,1-4,6-7H2/t9-,10+/m0/s1
InChIKeyNPCJWUMWYYKQOT-VHSXEESVSA-N
XLogP1.71
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118770132) is (1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for (1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is FC(F)C(F)(F)CCN1CC[C@H]2OCc3cnnn3[C@H]2C1.
What is the InChIKey of (1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is NPCJWUMWYYKQOT-VHSXEESVSA-N. The full InChI is InChI=1S/C12H16F4N4O/c13-11(14)12(15,16)2-4-19-3-1-10-9(6-19)20-8(7-21-10)5-17-18-20/h5,9-11H,1-4,6-7H2/t9-,10+/m0/s1.
What are the key properties of (1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 308.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118770132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).