(1R,2S,6R,7S)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane

C12H19F3N2 — CID 131929344

IUPAC(1R,2S,6R,7S)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane
SMILESFC(F)(F)CCCN1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12
InChIInChI=1S/C12H19F3N2/c13-12(14,15)4-1-5-17-10-2-3-11(17)9-7-16-6-8(9)10/h8-11,16H,1-7H2/t8-,9+,10-,11+
InChIKeyRWSWJCUMRPYFDV-DTIDVZRVSA-N
MW248.29 g/mol
LogP2.01
Rot. Bonds3

About (1R,2S,6R,7S)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane

(1R,2S,6R,7S)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane (PubChem CID 131929344) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is (1R,2S,6R,7S)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1R,2S,6R,7S)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane
PubChem CID131929344
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name(1R,2S,6R,7S)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane
SMILESFC(F)(F)CCCN1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12
InChIInChI=1S/C12H19F3N2/c13-12(14,15)4-1-5-17-10-2-3-11(17)9-7-16-6-8(9)10/h8-11,16H,1-7H2/t8-,9+,10-,11+
InChIKeyRWSWJCUMRPYFDV-DTIDVZRVSA-N
XLogP2.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1R,2S,6R,7S)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane (CID 131929344) is (1R,2S,6R,7S)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1R,2S,6R,7S)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1R,2S,6R,7S)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane is FC(F)(F)CCCN1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12.
What is the InChIKey of (1R,2S,6R,7S)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane?
The InChIKey is RWSWJCUMRPYFDV-DTIDVZRVSA-N. The full InChI is InChI=1S/C12H19F3N2/c13-12(14,15)4-1-5-17-10-2-3-11(17)9-7-16-6-8(9)10/h8-11,16H,1-7H2/t8-,9+,10-,11+.
What are the key properties of (1R,2S,6R,7S)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane?
(1R,2S,6R,7S)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane has a molecular weight of 248.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 131929344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).