1-[(3R)-5-ethyl-2,3-dimethylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one

C12H20F3NO — CID 126679401

IUPAC1-[(3R)-5-ethyl-2,3-dimethylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCC1C[C@@H](C)C(C)N(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO/c1-4-10-5-8(2)9(3)16(7-10)11(17)6-12(13,14)15/h8-10H,4-7H2,1-3H3/t8-,9?,10?/m1/s1
InChIKeyXAJOCIUSJKWMTI-XNWIYYODSA-N
MW251.29 g/mol
LogP3.22
Rot. Bonds2

About 1-[(3R)-5-ethyl-2,3-dimethylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[(3R)-5-ethyl-2,3-dimethylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 126679401) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[(3R)-5-ethyl-2,3-dimethylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[(3R)-5-ethyl-2,3-dimethylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID126679401
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name1-[(3R)-5-ethyl-2,3-dimethylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCC1C[C@@H](C)C(C)N(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO/c1-4-10-5-8(2)9(3)16(7-10)11(17)6-12(13,14)15/h8-10H,4-7H2,1-3H3/t8-,9?,10?/m1/s1
InChIKeyXAJOCIUSJKWMTI-XNWIYYODSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(3R)-5-ethyl-2,3-dimethylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-ethyl-2,3-dimethylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[(3R)-5-ethyl-2,3-dimethylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 126679401) is 1-[(3R)-5-ethyl-2,3-dimethylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[(3R)-5-ethyl-2,3-dimethylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[(3R)-5-ethyl-2,3-dimethylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one is CCC1C[C@@H](C)C(C)N(C(=O)CC(F)(F)F)C1.
What is the InChIKey of 1-[(3R)-5-ethyl-2,3-dimethylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is XAJOCIUSJKWMTI-XNWIYYODSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-4-10-5-8(2)9(3)16(7-10)11(17)6-12(13,14)15/h8-10H,4-7H2,1-3H3/t8-,9?,10?/m1/s1.
What are the key properties of 1-[(3R)-5-ethyl-2,3-dimethylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[(3R)-5-ethyl-2,3-dimethylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 251.29 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-ethyl-2,3-dimethylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 126679401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).