1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene

C12H14F3NO — CID 2817824

IUPAC1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene
SMILESCC12CCC(c3c1noc3C(F)(F)F)C2(C)C
InChIInChI=1S/C12H14F3NO/c1-10(2)6-4-5-11(10,3)8-7(6)9(17-16-8)12(13,14)15/h6H,4-5H2,1-3H3
InChIKeyXMBRMMVHBYJLSU-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.87
Rot. Bonds

About 1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene

1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene (PubChem CID 2817824) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene.

Molecular Properties

Compound Name1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene
PubChem CID2817824
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene
SMILESCC12CCC(c3c1noc3C(F)(F)F)C2(C)C
InChIInChI=1S/C12H14F3NO/c1-10(2)6-4-5-11(10,3)8-7(6)9(17-16-8)12(13,14)15/h6H,4-5H2,1-3H3
InChIKeyXMBRMMVHBYJLSU-UHFFFAOYSA-N
XLogP3.87
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene?
The IUPAC name of 1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene (CID 2817824) is 1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene.
What is the SMILES notation for 1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene?
The canonical SMILES for 1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene is CC12CCC(c3c1noc3C(F)(F)F)C2(C)C.
What is the InChIKey of 1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene?
The InChIKey is XMBRMMVHBYJLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-10(2)6-4-5-11(10,3)8-7(6)9(17-16-8)12(13,14)15/h6H,4-5H2,1-3H3.
What are the key properties of 1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene?
1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene has a molecular weight of 245.24 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene is sourced from PubChem (CID 2817824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).