1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;hydrochloride

C13H22ClF3N2O — CID 127021233

IUPAC1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCC2(CC1)CN(C)CC[C@H]2C(F)(F)F.Cl
InChIInChI=1S/C13H21F3N2O.ClH/c1-10(19)18-7-4-12(5-8-18)9-17(2)6-3-11(12)13(14,15)16;/h11H,3-9H2,1-2H3;1H/t11-;/m1./s1
InChIKeyMVDONIWBDKEDND-RFVHGSKJSA-N
MW314.78 g/mol
LogP2.55
Rot. Bonds

About 1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;hydrochloride

1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;hydrochloride (PubChem CID 127021233) has the molecular formula C13H22ClF3N2O and a molecular weight of 314.78 g/mol. Its IUPAC name is 1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;hydrochloride
PubChem CID127021233
Molecular FormulaC13H22ClF3N2O
Molecular Weight314.78 g/mol
Exact Mass314.14
IUPAC Name1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCC2(CC1)CN(C)CC[C@H]2C(F)(F)F.Cl
InChIInChI=1S/C13H21F3N2O.ClH/c1-10(19)18-7-4-12(5-8-18)9-17(2)6-3-11(12)13(14,15)16;/h11H,3-9H2,1-2H3;1H/t11-;/m1./s1
InChIKeyMVDONIWBDKEDND-RFVHGSKJSA-N
XLogP2.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;hydrochloride?
The IUPAC name of 1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;hydrochloride (CID 127021233) is 1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;hydrochloride is CC(=O)N1CCC2(CC1)CN(C)CC[C@H]2C(F)(F)F.Cl.
What is the InChIKey of 1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;hydrochloride?
The InChIKey is MVDONIWBDKEDND-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H21F3N2O.ClH/c1-10(19)18-7-4-12(5-8-18)9-17(2)6-3-11(12)13(14,15)16;/h11H,3-9H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of 1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;hydrochloride?
1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;hydrochloride has a molecular weight of 314.78 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;hydrochloride is sourced from PubChem (CID 127021233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).