(1S,7S)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene

C12H14F3NO — CID 21239529

IUPAC(1S,7S)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene
SMILESCC1(C)[C@@H]2CC[C@]1(C)c1noc(C(F)(F)F)c12
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/t6-,11-/m1/s1
InChIKeyXMBRMMVHBYJLSU-KSBSHMNSSA-N
MW245.24 g/mol
LogP3.87
Rot. Bonds

About (1S,7S)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene

(1S,7S)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene (PubChem CID 21239529) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is (1S,7S)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene.

Molecular Properties

Compound Name(1S,7S)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene
PubChem CID21239529
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name(1S,7S)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene
SMILESCC1(C)[C@@H]2CC[C@]1(C)c1noc(C(F)(F)F)c12
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/t6-,11-/m1/s1
InChIKeyXMBRMMVHBYJLSU-KSBSHMNSSA-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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Related Compounds

1,10,10-Trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene
CID 2817824
5,5,6,6,10,10-Hexamethyl-2-oxa-3-azatricyclo[5.3.1.04,11]undeca-1(11),3-diene
CID 15304084
(1S,7R)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene
CID 736935
(1R,7S)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene
CID 736936
(1R,7R)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene
CID 21239530
(1R,7S)-1,10,10-trimethyl-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 35581143
(1S,7R)-1,10,10-trimethyl-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 35581145
1,10,10-Trimethyl-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 45155815
(1S,7S)-1,10,10-trimethyl-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 98328796
(1R,7R)-1,10,10-trimethyl-5-(trifluoromethyl)-3-oxa-4-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 98328797
3,4,4,6,6-pentamethyl-5H-cyclopenta[c][1,2]oxazole
CID 58734288
3,4,4,6,6-pentamethyl-5H-cyclopenta[d][1,2]oxazole
CID 58734291

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene?
The IUPAC name of (1S,7S)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene (CID 21239529) is (1S,7S)-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 (1S,7S)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene?
The canonical SMILES for (1S,7S)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene is CC1(C)[C@@H]2CC[C@]1(C)c1noc(C(F)(F)F)c12.
What is the InChIKey of (1S,7S)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene?
The InChIKey is XMBRMMVHBYJLSU-KSBSHMNSSA-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/t6-,11-/m1/s1.
What are the key properties of (1S,7S)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene?
(1S,7S)-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 (1S,7S)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene is sourced from PubChem (CID 21239529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).