methyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate

C12H21F3N2O2 — CID 60782427

IUPACmethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate
SMILESCOC(=O)CCCNC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-19-11(18)3-2-6-16-10-4-7-17(8-5-10)9-12(13,14)15/h10,16H,2-9H2,1H3
InChIKeyXQALZPKIVVHGTB-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.56
Rot. Bonds6

About methyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate

methyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate (PubChem CID 60782427) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate
PubChem CID60782427
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Namemethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate
SMILESCOC(=O)CCCNC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-19-11(18)3-2-6-16-10-4-7-17(8-5-10)9-12(13,14)15/h10,16H,2-9H2,1H3
InChIKeyXQALZPKIVVHGTB-UHFFFAOYSA-N
XLogP1.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]butane-1,4-diamine
CID 60894007
methyl 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetate
CID 122164232
methyl 4-[(4-tert-butylcyclohexyl)amino]butanoate
CID 60782440
methyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate
CID 111915813
N-(3-methylsulfinylbutyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 115901511
N-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethanesulfonamide
CID 102676142
N-methoxy-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 82706970
methyl 4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]butanoate
CID 60782419
methyl 3-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]propanoate
CID 43774735
N,N-dimethyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethanesulfonamide
CID 106335729
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
N'-cyclopropyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethane-1,2-diamine
CID 62975551

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate?
The IUPAC name of methyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate (CID 60782427) is methyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate.
What is the SMILES notation for methyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate?
The canonical SMILES for methyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate is COC(=O)CCCNC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of methyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate?
The InChIKey is XQALZPKIVVHGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-19-11(18)3-2-6-16-10-4-7-17(8-5-10)9-12(13,14)15/h10,16H,2-9H2,1H3.
What are the key properties of methyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate?
methyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate has a molecular weight of 282.31 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate is sourced from PubChem (CID 60782427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).