(1S,2R,6S,7R)-2-methyl-4-(3,3,3-trifluoropropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene

C13H18F3N — CID 166256481

IUPAC(1S,2R,6S,7R)-2-methyl-4-(3,3,3-trifluoropropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene
SMILESC[C@]12CN(CCC(F)(F)F)C[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H18F3N/c1-12-8-17(5-4-13(14,15)16)7-11(12)9-2-3-10(12)6-9/h2-3,9-11H,4-8H2,1H3/t9-,10+,11-,12+/m0/s1
InChIKeyNQPANOOERWCLBJ-WHOHXGKFSA-N
MW245.29 g/mol
LogP3.08
Rot. Bonds2

About (1S,2R,6S,7R)-2-methyl-4-(3,3,3-trifluoropropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene

(1S,2R,6S,7R)-2-methyl-4-(3,3,3-trifluoropropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene (PubChem CID 166256481) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is (1S,2R,6S,7R)-2-methyl-4-(3,3,3-trifluoropropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene.

Molecular Properties

Compound Name(1S,2R,6S,7R)-2-methyl-4-(3,3,3-trifluoropropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene
PubChem CID166256481
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name(1S,2R,6S,7R)-2-methyl-4-(3,3,3-trifluoropropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene
SMILESC[C@]12CN(CCC(F)(F)F)C[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H18F3N/c1-12-8-17(5-4-13(14,15)16)7-11(12)9-2-3-10(12)6-9/h2-3,9-11H,4-8H2,1H3/t9-,10+,11-,12+/m0/s1
InChIKeyNQPANOOERWCLBJ-WHOHXGKFSA-N
XLogP3.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-2-methyl-4-(3,3,3-trifluoropropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene?
The IUPAC name of (1S,2R,6S,7R)-2-methyl-4-(3,3,3-trifluoropropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene (CID 166256481) is (1S,2R,6S,7R)-2-methyl-4-(3,3,3-trifluoropropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene.
What is the SMILES notation for (1S,2R,6S,7R)-2-methyl-4-(3,3,3-trifluoropropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene?
The canonical SMILES for (1S,2R,6S,7R)-2-methyl-4-(3,3,3-trifluoropropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene is C[C@]12CN(CCC(F)(F)F)C[C@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2R,6S,7R)-2-methyl-4-(3,3,3-trifluoropropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene?
The InChIKey is NQPANOOERWCLBJ-WHOHXGKFSA-N. The full InChI is InChI=1S/C13H18F3N/c1-12-8-17(5-4-13(14,15)16)7-11(12)9-2-3-10(12)6-9/h2-3,9-11H,4-8H2,1H3/t9-,10+,11-,12+/m0/s1.
What are the key properties of (1S,2R,6S,7R)-2-methyl-4-(3,3,3-trifluoropropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene?
(1S,2R,6S,7R)-2-methyl-4-(3,3,3-trifluoropropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene has a molecular weight of 245.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-2-methyl-4-(3,3,3-trifluoropropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene is sourced from PubChem (CID 166256481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).