(1S,2R,6R,7S)-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

C9H10F3NO — CID 13420235

IUPAC(1S,2R,6R,7S)-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESFC(F)(F)C1=NO[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C9H10F3NO/c10-9(11,12)8-6-4-1-2-5(3-4)7(6)14-13-8/h4-7H,1-3H2/t4-,5-,6-,7+/m0/s1
InChIKeyKAAUCJZOUPNSRN-ZTYPAOSTSA-N
MW205.18 g/mol
LogP2.35
Rot. Bonds

About (1S,2R,6R,7S)-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

(1S,2R,6R,7S)-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (PubChem CID 13420235) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is (1S,2R,6R,7S)-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.

Molecular Properties

Compound Name(1S,2R,6R,7S)-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
PubChem CID13420235
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name(1S,2R,6R,7S)-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESFC(F)(F)C1=NO[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C9H10F3NO/c10-9(11,12)8-6-4-1-2-5(3-4)7(6)14-13-8/h4-7H,1-3H2/t4-,5-,6-,7+/m0/s1
InChIKeyKAAUCJZOUPNSRN-ZTYPAOSTSA-N
XLogP2.35
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The IUPAC name of (1S,2R,6R,7S)-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (CID 13420235) is (1S,2R,6R,7S)-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.
What is the SMILES notation for (1S,2R,6R,7S)-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The canonical SMILES for (1S,2R,6R,7S)-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is FC(F)(F)C1=NO[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12.
What is the InChIKey of (1S,2R,6R,7S)-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The InChIKey is KAAUCJZOUPNSRN-ZTYPAOSTSA-N. The full InChI is InChI=1S/C9H10F3NO/c10-9(11,12)8-6-4-1-2-5(3-4)7(6)14-13-8/h4-7H,1-3H2/t4-,5-,6-,7+/m0/s1.
What are the key properties of (1S,2R,6R,7S)-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
(1S,2R,6R,7S)-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene has a molecular weight of 205.18 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is sourced from PubChem (CID 13420235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).