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

C12H21Cl2F3N2 — CID 154910177

IUPAC(1S,2R,6S,7R)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane;dihydrochloride
SMILESCl.Cl.FC(F)(F)CCCN1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12
InChIInChI=1S/C12H19F3N2.2ClH/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;2*1H/t8-,9+,10-,11+;;
InChIKeyVMCNNIIEAUDUQE-ZKFZZKMFSA-N
MW321.21 g/mol
LogP2.85
Rot. Bonds3

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

(1S,2R,6S,7R)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane;dihydrochloride (PubChem CID 154910177) has the molecular formula C12H21Cl2F3N2 and a molecular weight of 321.21 g/mol. Its IUPAC name is (1S,2R,6S,7R)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane;dihydrochloride.

Molecular Properties

Compound Name(1S,2R,6S,7R)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane;dihydrochloride
PubChem CID154910177
Molecular FormulaC12H21Cl2F3N2
Molecular Weight321.21 g/mol
Exact Mass320.10
IUPAC Name(1S,2R,6S,7R)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane;dihydrochloride
SMILESCl.Cl.FC(F)(F)CCCN1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12
InChIInChI=1S/C12H19F3N2.2ClH/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;2*1H/t8-,9+,10-,11+;;
InChIKeyVMCNNIIEAUDUQE-ZKFZZKMFSA-N
XLogP2.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane;dihydrochloride?
The IUPAC name of (1S,2R,6S,7R)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane;dihydrochloride (CID 154910177) is (1S,2R,6S,7R)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane;dihydrochloride.
What is the SMILES notation for (1S,2R,6S,7R)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane;dihydrochloride?
The canonical SMILES for (1S,2R,6S,7R)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane;dihydrochloride is Cl.Cl.FC(F)(F)CCCN1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12.
What is the InChIKey of (1S,2R,6S,7R)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane;dihydrochloride?
The InChIKey is VMCNNIIEAUDUQE-ZKFZZKMFSA-N. The full InChI is InChI=1S/C12H19F3N2.2ClH/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;2*1H/t8-,9+,10-,11+;;.
What are the key properties of (1S,2R,6S,7R)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane;dihydrochloride?
(1S,2R,6S,7R)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane;dihydrochloride has a molecular weight of 321.21 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-10-(4,4,4-trifluorobutyl)-4,10-diazatricyclo[5.2.1.02,6]decane;dihydrochloride is sourced from PubChem (CID 154910177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).