1-[3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]-3-methylbutan-1-one

C14H25F3N2O2 — CID 83992339

IUPAC1-[3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC(NCC(F)(F)F)CC(C(C)O)C1
InChIInChI=1S/C14H25F3N2O2/c1-9(2)4-13(21)19-6-11(10(3)20)5-12(7-19)18-8-14(15,16)17/h9-12,18,20H,4-8H2,1-3H3
InChIKeyHWEZLBCKCNHYBP-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.78
Rot. Bonds5

About 1-[3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]-3-methylbutan-1-one

1-[3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 83992339) has the molecular formula C14H25F3N2O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-[3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]-3-methylbutan-1-one
PubChem CID83992339
Molecular FormulaC14H25F3N2O2
Molecular Weight310.36 g/mol
Exact Mass310.19
IUPAC Name1-[3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC(NCC(F)(F)F)CC(C(C)O)C1
InChIInChI=1S/C14H25F3N2O2/c1-9(2)4-13(21)19-6-11(10(3)20)5-12(7-19)18-8-14(15,16)17/h9-12,18,20H,4-8H2,1-3H3
InChIKeyHWEZLBCKCNHYBP-UHFFFAOYSA-N
XLogP1.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[5-(1-hydroxyethyl)-1-(3-methylbutanoyl)piperidin-3-yl]carbamate
CID 112543245
1-[3-(2,2-dimethylpropylamino)-5-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 83995067
methyl 3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate
CID 83992232
1-[1-(1-cyclobutylethyl)-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]ethanol
CID 83992572
1-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 83992992
1-[1-(cyclobutylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]ethanol
CID 83992583
methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidine-1-carboxylate
CID 83992933
1-[3-(2,2-dimethylpropylamino)-5-(2-hydroxyethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 83995107
N-[5-(1-hydroxyethyl)-1-propanoylpiperidin-3-yl]-2-methylpropanamide
CID 112542715
1-[3-ethyl-5-(propylamino)piperidin-1-yl]-3-methylbutan-1-one
CID 83991039
1-[3-(cyclopentylmethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]butan-1-one
CID 83997868
1-[3-(benzylamino)-5-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 83993705

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]-3-methylbutan-1-one (CID 83992339) is 1-[3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CC(NCC(F)(F)F)CC(C(C)O)C1.
What is the InChIKey of 1-[3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is HWEZLBCKCNHYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2O2/c1-9(2)4-13(21)19-6-11(10(3)20)5-12(7-19)18-8-14(15,16)17/h9-12,18,20H,4-8H2,1-3H3.
What are the key properties of 1-[3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]-3-methylbutan-1-one?
1-[3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 310.36 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 83992339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).