1-[3-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone

C16H21F3N2O — CID 83993688

IUPAC1-[3-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CC(CC(F)(F)F)CC(NCc2ccccc2)C1
InChIInChI=1S/C16H21F3N2O/c1-12(22)21-10-14(8-16(17,18)19)7-15(11-21)20-9-13-5-3-2-4-6-13/h2-6,14-15,20H,7-11H2,1H3
InChIKeyWKCDZGFRZGPZSX-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.97
Rot. Bonds4

About 1-[3-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone

1-[3-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone (PubChem CID 83993688) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[3-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone
PubChem CID83993688
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name1-[3-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CC(CC(F)(F)F)CC(NCc2ccccc2)C1
InChIInChI=1S/C16H21F3N2O/c1-12(22)21-10-14(8-16(17,18)19)7-15(11-21)20-9-13-5-3-2-4-6-13/h2-6,14-15,20H,7-11H2,1H3
InChIKeyWKCDZGFRZGPZSX-UHFFFAOYSA-N
XLogP2.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[1-acetyl-5-(benzylamino)piperidin-3-yl]acetate
CID 83993679
2-[3-(benzylamino)-5-(2,2-dimethylpropyl)piperidin-1-yl]acetic acid
CID 83994003
3-(benzylamino)-5-propylpiperidine-1-carboxamide
CID 83993642
1-[3-(benzylamino)piperidin-1-yl]ethanone
CID 83993665
1-[3-(benzylamino)-5-propylpiperidin-1-yl]-2-methylpropan-1-one
CID 83993753
2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid
CID 83993716
2-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]acetic acid
CID 83992292
N-benzyl-5-(2,2-dimethylpropyl)-1-ethylpiperidin-3-amine
CID 83993485
1-[3-(benzylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one
CID 83993717
1-[3-(3-methylbutylamino)-5-phenylpiperidin-1-yl]ethanone
CID 83995765
methyl 3-(benzylamino)-5-(1-hydroxyethyl)piperidine-1-carboxylate
CID 83993625
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-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone (CID 83993688) is 1-[3-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone is CC(=O)N1CC(CC(F)(F)F)CC(NCc2ccccc2)C1.
What is the InChIKey of 1-[3-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone?
The InChIKey is WKCDZGFRZGPZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O/c1-12(22)21-10-14(8-16(17,18)19)7-15(11-21)20-9-13-5-3-2-4-6-13/h2-6,14-15,20H,7-11H2,1H3.
What are the key properties of 1-[3-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone?
1-[3-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone has a molecular weight of 314.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 83993688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).