(1R,6R,7S)-4,4-dimethyl-6-phenyl-1-(trifluoromethyl)-2,8-dioxa-5-azabicyclo[5.1.0]octane

C14H16F3NO2 — CID 132581946

IUPAC(1R,6R,7S)-4,4-dimethyl-6-phenyl-1-(trifluoromethyl)-2,8-dioxa-5-azabicyclo[5.1.0]octane
SMILESCC1(C)CO[C@@]2(C(F)(F)F)O[C@H]2[C@@H](c2ccccc2)N1
InChIInChI=1S/C14H16F3NO2/c1-12(2)8-19-13(14(15,16)17)11(20-13)10(18-12)9-6-4-3-5-7-9/h3-7,10-11,18H,8H2,1-2H3/t10-,11+,13-/m1/s1
InChIKeyHFQMUBPKCAQBDU-NTZNESFSSA-N
MW287.28 g/mol
LogP2.78
Rot. Bonds1

About (1R,6R,7S)-4,4-dimethyl-6-phenyl-1-(trifluoromethyl)-2,8-dioxa-5-azabicyclo[5.1.0]octane

(1R,6R,7S)-4,4-dimethyl-6-phenyl-1-(trifluoromethyl)-2,8-dioxa-5-azabicyclo[5.1.0]octane (PubChem CID 132581946) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is (1R,6R,7S)-4,4-dimethyl-6-phenyl-1-(trifluoromethyl)-2,8-dioxa-5-azabicyclo[5.1.0]octane.

Molecular Properties

Compound Name(1R,6R,7S)-4,4-dimethyl-6-phenyl-1-(trifluoromethyl)-2,8-dioxa-5-azabicyclo[5.1.0]octane
PubChem CID132581946
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name(1R,6R,7S)-4,4-dimethyl-6-phenyl-1-(trifluoromethyl)-2,8-dioxa-5-azabicyclo[5.1.0]octane
SMILESCC1(C)CO[C@@]2(C(F)(F)F)O[C@H]2[C@@H](c2ccccc2)N1
InChIInChI=1S/C14H16F3NO2/c1-12(2)8-19-13(14(15,16)17)11(20-13)10(18-12)9-6-4-3-5-7-9/h3-7,10-11,18H,8H2,1-2H3/t10-,11+,13-/m1/s1
InChIKeyHFQMUBPKCAQBDU-NTZNESFSSA-N
XLogP2.78
TPSA33.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,7S)-4,4-dimethyl-6-phenyl-1-(trifluoromethyl)-2,8-dioxa-5-azabicyclo[5.1.0]octane?
The IUPAC name of (1R,6R,7S)-4,4-dimethyl-6-phenyl-1-(trifluoromethyl)-2,8-dioxa-5-azabicyclo[5.1.0]octane (CID 132581946) is (1R,6R,7S)-4,4-dimethyl-6-phenyl-1-(trifluoromethyl)-2,8-dioxa-5-azabicyclo[5.1.0]octane.
What is the SMILES notation for (1R,6R,7S)-4,4-dimethyl-6-phenyl-1-(trifluoromethyl)-2,8-dioxa-5-azabicyclo[5.1.0]octane?
The canonical SMILES for (1R,6R,7S)-4,4-dimethyl-6-phenyl-1-(trifluoromethyl)-2,8-dioxa-5-azabicyclo[5.1.0]octane is CC1(C)CO[C@@]2(C(F)(F)F)O[C@H]2[C@@H](c2ccccc2)N1.
What is the InChIKey of (1R,6R,7S)-4,4-dimethyl-6-phenyl-1-(trifluoromethyl)-2,8-dioxa-5-azabicyclo[5.1.0]octane?
The InChIKey is HFQMUBPKCAQBDU-NTZNESFSSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-12(2)8-19-13(14(15,16)17)11(20-13)10(18-12)9-6-4-3-5-7-9/h3-7,10-11,18H,8H2,1-2H3/t10-,11+,13-/m1/s1.
What are the key properties of (1R,6R,7S)-4,4-dimethyl-6-phenyl-1-(trifluoromethyl)-2,8-dioxa-5-azabicyclo[5.1.0]octane?
(1R,6R,7S)-4,4-dimethyl-6-phenyl-1-(trifluoromethyl)-2,8-dioxa-5-azabicyclo[5.1.0]octane has a molecular weight of 287.28 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7S)-4,4-dimethyl-6-phenyl-1-(trifluoromethyl)-2,8-dioxa-5-azabicyclo[5.1.0]octane is sourced from PubChem (CID 132581946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).