(1R,2S,9S)-5,5-difluoro-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane

C12H20F2N2 — CID 72735143

IUPAC(1R,2S,9S)-5,5-difluoro-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILESCN1C[C@@H]2C[C@H](C1)[C@@H]1CCC(F)(F)CN1C2
InChIInChI=1S/C12H20F2N2/c1-15-5-9-4-10(7-15)11-2-3-12(13,14)8-16(11)6-9/h9-11H,2-8H2,1H3/t9-,10+,11-/m0/s1
InChIKeyKPIRGFPFZFWLCL-AXFHLTTASA-N
MW230.30 g/mol
LogP1.67
Rot. Bonds

About (1R,2S,9S)-5,5-difluoro-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane

(1R,2S,9S)-5,5-difluoro-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane (PubChem CID 72735143) has the molecular formula C12H20F2N2 and a molecular weight of 230.30 g/mol. Its IUPAC name is (1R,2S,9S)-5,5-difluoro-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane.

Molecular Properties

Compound Name(1R,2S,9S)-5,5-difluoro-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
PubChem CID72735143
Molecular FormulaC12H20F2N2
Molecular Weight230.30 g/mol
Exact Mass230.16
IUPAC Name(1R,2S,9S)-5,5-difluoro-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILESCN1C[C@@H]2C[C@H](C1)[C@@H]1CCC(F)(F)CN1C2
InChIInChI=1S/C12H20F2N2/c1-15-5-9-4-10(7-15)11-2-3-12(13,14)8-16(11)6-9/h9-11H,2-8H2,1H3/t9-,10+,11-/m0/s1
InChIKeyKPIRGFPFZFWLCL-AXFHLTTASA-N
XLogP1.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S)-5,5-difluoro-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The IUPAC name of (1R,2S,9S)-5,5-difluoro-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane (CID 72735143) is (1R,2S,9S)-5,5-difluoro-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane.
What is the SMILES notation for (1R,2S,9S)-5,5-difluoro-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The canonical SMILES for (1R,2S,9S)-5,5-difluoro-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane is CN1C[C@@H]2C[C@H](C1)[C@@H]1CCC(F)(F)CN1C2.
What is the InChIKey of (1R,2S,9S)-5,5-difluoro-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The InChIKey is KPIRGFPFZFWLCL-AXFHLTTASA-N. The full InChI is InChI=1S/C12H20F2N2/c1-15-5-9-4-10(7-15)11-2-3-12(13,14)8-16(11)6-9/h9-11H,2-8H2,1H3/t9-,10+,11-/m0/s1.
What are the key properties of (1R,2S,9S)-5,5-difluoro-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
(1R,2S,9S)-5,5-difluoro-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane has a molecular weight of 230.30 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S)-5,5-difluoro-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane is sourced from PubChem (CID 72735143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).