1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one

C14H25F3N2O2 — CID 83992322

IUPAC1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(CC(O)CC)CC(NCC(F)(F)F)C1
InChIInChI=1S/C14H25F3N2O2/c1-3-12(20)6-10-5-11(18-9-14(15,16)17)8-19(7-10)13(21)4-2/h10-12,18,20H,3-9H2,1-2H3
InChIKeyRLKXZXCYQYLXHJ-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.93
Rot. Bonds6

About 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one

1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one (PubChem CID 83992322) has the molecular formula C14H25F3N2O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one
PubChem CID83992322
Molecular FormulaC14H25F3N2O2
Molecular Weight310.36 g/mol
Exact Mass310.19
IUPAC Name1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(CC(O)CC)CC(NCC(F)(F)F)C1
InChIInChI=1S/C14H25F3N2O2/c1-3-12(20)6-10-5-11(18-9-14(15,16)17)8-19(7-10)13(21)4-2/h10-12,18,20H,3-9H2,1-2H3
InChIKeyRLKXZXCYQYLXHJ-UHFFFAOYSA-N
XLogP1.93
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-hydroxycyclobutyl)ethyl]acetamide;1-(2,2,2-trifluoroethyl)piperazine
CID 160203571
1-[1-Methyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]butan-2-ol
CID 83992077
3-Methyl-1-[1-methyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]butan-2-ol
CID 83992078
3,3-Dimethyl-1-[1-methyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]butan-2-ol
CID 83992079
1-Cyclopropyl-2-[1-methyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]ethanol
CID 83992080
1-[1-Ethyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]butan-2-ol
CID 83992116
1-[1-Ethyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]-3-methylbutan-2-ol
CID 83992117
1-[1-Ethyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]-3,3-dimethylbutan-2-ol
CID 83992118
1-Cyclopropyl-2-[1-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]ethanol
CID 83992119
1-[1-Propyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]butan-2-ol
CID 83992145
3-Methyl-1-[1-propyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]butan-2-ol
CID 83992146
1-Cyclopropyl-2-[1-propyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]ethanol
CID 83992147

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one (CID 83992322) is 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one is CCC(=O)N1CC(CC(O)CC)CC(NCC(F)(F)F)C1.
What is the InChIKey of 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one?
The InChIKey is RLKXZXCYQYLXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2O2/c1-3-12(20)6-10-5-11(18-9-14(15,16)17)8-19(7-10)13(21)4-2/h10-12,18,20H,3-9H2,1-2H3.
What are the key properties of 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one?
1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one has a molecular weight of 310.36 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 83992322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).