4-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid

C8H10F3NO5 — CID 101093753

IUPAC4-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
SMILESO=CN(CCCC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H10F3NO5/c9-8(10,11)4-17-7(16)12(5-13)3-1-2-6(14)15/h5H,1-4H2,(H,14,15)
InChIKeyUCQUJZWACLUEJW-UHFFFAOYSA-N
MW257.16 g/mol
LogP1.01
Rot. Bonds6

About 4-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid

4-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid (PubChem CID 101093753) has the molecular formula C8H10F3NO5 and a molecular weight of 257.16 g/mol. Its IUPAC name is 4-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
PubChem CID101093753
Molecular FormulaC8H10F3NO5
Molecular Weight257.16 g/mol
Exact Mass257.05
IUPAC Name4-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
SMILESO=CN(CCCC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H10F3NO5/c9-8(10,11)4-17-7(16)12(5-13)3-1-2-6(14)15/h5H,1-4H2,(H,14,15)
InChIKeyUCQUJZWACLUEJW-UHFFFAOYSA-N
XLogP1.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[Methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
CID 61170592
4-[Propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
CID 61171962
2-[1-(2,2,2-Trifluoroethoxycarbonyl)azetidin-3-yl]acetic acid
CID 64616199
Methyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate
CID 65173671
4-[(Ethoxycarbonyl)(methyl)amino]butanoic acid
CID 43090042

Frequently Asked Questions

What is the IUPAC name of 4-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid?
The IUPAC name of 4-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid (CID 101093753) is 4-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid?
The canonical SMILES for 4-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid is O=CN(CCCC(=O)O)C(=O)OCC(F)(F)F.
What is the InChIKey of 4-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid?
The InChIKey is UCQUJZWACLUEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO5/c9-8(10,11)4-17-7(16)12(5-13)3-1-2-6(14)15/h5H,1-4H2,(H,14,15).
What are the key properties of 4-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid?
4-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid has a molecular weight of 257.16 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid is sourced from PubChem (CID 101093753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).