3,3,3-trifluoro-1-[2-[(1S)-1-hydroxyethyl]-5-(3-methylbutyl)piperidin-1-yl]propan-1-one

C15H26F3NO2 — CID 154978841

IUPAC3,3,3-trifluoro-1-[2-[(1S)-1-hydroxyethyl]-5-(3-methylbutyl)piperidin-1-yl]propan-1-one
SMILESCC(C)CCC1CCC([C@H](C)O)N(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C15H26F3NO2/c1-10(2)4-5-12-6-7-13(11(3)20)19(9-12)14(21)8-15(16,17)18/h10-13,20H,4-9H2,1-3H3/t11-,12?,13?/m0/s1
InChIKeyQEZFSGWKTGPTMM-HIFPTAJRSA-N
MW309.37 g/mol
LogP3.36
Rot. Bonds5

About 3,3,3-trifluoro-1-[2-[(1S)-1-hydroxyethyl]-5-(3-methylbutyl)piperidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[2-[(1S)-1-hydroxyethyl]-5-(3-methylbutyl)piperidin-1-yl]propan-1-one (PubChem CID 154978841) has the molecular formula C15H26F3NO2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[2-[(1S)-1-hydroxyethyl]-5-(3-methylbutyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[2-[(1S)-1-hydroxyethyl]-5-(3-methylbutyl)piperidin-1-yl]propan-1-one
PubChem CID154978841
Molecular FormulaC15H26F3NO2
Molecular Weight309.37 g/mol
Exact Mass309.19
IUPAC Name3,3,3-trifluoro-1-[2-[(1S)-1-hydroxyethyl]-5-(3-methylbutyl)piperidin-1-yl]propan-1-one
SMILESCC(C)CCC1CCC([C@H](C)O)N(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C15H26F3NO2/c1-10(2)4-5-12-6-7-13(11(3)20)19(9-12)14(21)8-15(16,17)18/h10-13,20H,4-9H2,1-3H3/t11-,12?,13?/m0/s1
InChIKeyQEZFSGWKTGPTMM-HIFPTAJRSA-N
XLogP3.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[2-[(1S)-1-hydroxyethyl]-5-(3-methylbutyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[2-[(1S)-1-hydroxyethyl]-5-(3-methylbutyl)piperidin-1-yl]propan-1-one (CID 154978841) is 3,3,3-trifluoro-1-[2-[(1S)-1-hydroxyethyl]-5-(3-methylbutyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[2-[(1S)-1-hydroxyethyl]-5-(3-methylbutyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[2-[(1S)-1-hydroxyethyl]-5-(3-methylbutyl)piperidin-1-yl]propan-1-one is CC(C)CCC1CCC([C@H](C)O)N(C(=O)CC(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-1-[2-[(1S)-1-hydroxyethyl]-5-(3-methylbutyl)piperidin-1-yl]propan-1-one?
The InChIKey is QEZFSGWKTGPTMM-HIFPTAJRSA-N. The full InChI is InChI=1S/C15H26F3NO2/c1-10(2)4-5-12-6-7-13(11(3)20)19(9-12)14(21)8-15(16,17)18/h10-13,20H,4-9H2,1-3H3/t11-,12?,13?/m0/s1.
What are the key properties of 3,3,3-trifluoro-1-[2-[(1S)-1-hydroxyethyl]-5-(3-methylbutyl)piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[2-[(1S)-1-hydroxyethyl]-5-(3-methylbutyl)piperidin-1-yl]propan-1-one has a molecular weight of 309.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[2-[(1S)-1-hydroxyethyl]-5-(3-methylbutyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 154978841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).