4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoic acid

C11H19F3N2O2 — CID 60782801

IUPAC4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoic acid
SMILESO=C(O)CCCNC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O2/c12-11(13,14)8-16-6-3-9(4-7-16)15-5-1-2-10(17)18/h9,15H,1-8H2,(H,17,18)
InChIKeyPQAHGVGMDHGTJI-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.47
Rot. Bonds6

About 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoic acid

4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoic acid (PubChem CID 60782801) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoic acid
PubChem CID60782801
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoic acid
SMILESO=C(O)CCCNC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O2/c12-11(13,14)8-16-6-3-9(4-7-16)15-5-1-2-10(17)18/h9,15H,1-8H2,(H,17,18)
InChIKeyPQAHGVGMDHGTJI-UHFFFAOYSA-N
XLogP1.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]iodanuidyl-methylazanium
CID 163669396
(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid
CID 163669397
N,N-dimethylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 18917555
1-Propan-2-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 69289347
2-Amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid
CID 116991252
4-[[3-(Dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid
CID 130273027
(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid
CID 142490828
(2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid
CID 142490903
4-(3,3-Difluoropiperidin-1-yl)-2-(methylamino)butanoic acid
CID 146471630
(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid;hydrobromide
CID 146471848
(2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid
CID 146563103
(2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid
CID 146563110

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoic acid?
The IUPAC name of 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoic acid (CID 60782801) is 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoic acid?
The canonical SMILES for 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoic acid is O=C(O)CCCNC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoic acid?
The InChIKey is PQAHGVGMDHGTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c12-11(13,14)8-16-6-3-9(4-7-16)15-5-1-2-10(17)18/h9,15H,1-8H2,(H,17,18).
What are the key properties of 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoic acid?
4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoic acid has a molecular weight of 268.28 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 60782801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).