2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid

C13H24F3N3O2 — CID 63054187

IUPAC2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
SMILESCCCNC(CCN1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C13H24F3N3O2/c1-2-4-17-11(12(20)21)3-5-18-6-8-19(9-7-18)10-13(14,15)16/h11,17H,2-10H2,1H3,(H,20,21)
InChIKeyALKFMYQYHBMYHH-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.01
Rot. Bonds8

About 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid

2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid (PubChem CID 63054187) has the molecular formula C13H24F3N3O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
PubChem CID63054187
Molecular FormulaC13H24F3N3O2
Molecular Weight311.35 g/mol
Exact Mass311.18
IUPAC Name2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
SMILESCCCNC(CCN1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C13H24F3N3O2/c1-2-4-17-11(12(20)21)3-5-18-6-8-19(9-7-18)10-13(14,15)16/h11,17H,2-10H2,1H3,(H,20,21)
InChIKeyALKFMYQYHBMYHH-UHFFFAOYSA-N
XLogP1.01
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)butanoic acid
CID 55144124
2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
CID 63054189
2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile
CID 63027571
ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 63054024
2-(propylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide
CID 62968259
4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid
CID 55142794
4-(3-azaspiro[5.5]undecan-3-yl)-2-(propylamino)butanoic acid
CID 63055078
methyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 63054192
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid
CID 66369794
2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62971616
2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 62967934
3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid
CID 62777105

Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid?
The IUPAC name of 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid (CID 63054187) is 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid is CCCNC(CCN1CCN(CC(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid?
The InChIKey is ALKFMYQYHBMYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O2/c1-2-4-17-11(12(20)21)3-5-18-6-8-19(9-7-18)10-13(14,15)16/h11,17H,2-10H2,1H3,(H,20,21).
What are the key properties of 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid?
2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid has a molecular weight of 311.35 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 63054187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).