4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid

C10H17F3N2O4 — CID 107485886

IUPAC4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CN(CCO)CC(F)(F)F
InChIInChI=1S/C10H17F3N2O4/c11-10(12,13)7-15(4-5-16)6-8(17)14-3-1-2-9(18)19/h16H,1-7H2,(H,14,17)(H,18,19)
InChIKeyXDQQZFFSHXBWRF-UHFFFAOYSA-N
MW286.25 g/mol
LogP-0.18
Rot. Bonds9

About 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid

4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid (PubChem CID 107485886) has the molecular formula C10H17F3N2O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid
PubChem CID107485886
Molecular FormulaC10H17F3N2O4
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CN(CCO)CC(F)(F)F
InChIInChI=1S/C10H17F3N2O4/c11-10(12,13)7-15(4-5-16)6-8(17)14-3-1-2-9(18)19/h16H,1-7H2,(H,14,17)(H,18,19)
InChIKeyXDQQZFFSHXBWRF-UHFFFAOYSA-N
XLogP-0.18
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate
CID 103864914
ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate
CID 103864941
2-[bis(2-hydroxyethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 60686227
3-[2-hydroxyethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]propanoic acid
CID 82327156
2-[6-hydroxyhexyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 107704620
3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-N-methylpropanamide
CID 103864920
2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-N-pyrimidin-2-ylacetamide
CID 107485826
2-[2-chloroprop-2-enyl(2,2,2-trifluoroethyl)amino]ethanol
CID 107485821
2-[bis(2-hydroxyethyl)amino]-N-propylacetamide
CID 60686308
1-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbutan-2-one
CID 107481284
4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid
CID 43355054
4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid
CID 62687929

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid (CID 107485886) is 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)CN(CCO)CC(F)(F)F.
What is the InChIKey of 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid?
The InChIKey is XDQQZFFSHXBWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4/c11-10(12,13)7-15(4-5-16)6-8(17)14-3-1-2-9(18)19/h16H,1-7H2,(H,14,17)(H,18,19).
What are the key properties of 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid?
4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid has a molecular weight of 286.25 g/mol, XLogP of -0.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 107485886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).