2-[propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid

C8H12F3NO4 — CID 61171179

IUPAC2-[propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-2-3-12(4-6(13)14)7(15)16-5-8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyMCNFOMMDLVVEBQ-UHFFFAOYSA-N
MW243.18 g/mol
LogP1.48
Rot. Bonds5

About 2-[propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid

2-[propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid (PubChem CID 61171179) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-[propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid
PubChem CID61171179
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name2-[propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-2-3-12(4-6(13)14)7(15)16-5-8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyMCNFOMMDLVVEBQ-UHFFFAOYSA-N
XLogP1.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-((Tert-butoxycarbonyl)(2,2,2-trifluoroethyl)amino)acetic acid
CID 54593256
2-[(2-Methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 18683900
2-[(2-Ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 22089272
2-[Formyl(3,3,3-trifluoropropyl)amino]acetic acid
CID 89255481
Carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium
CID 130266652
3-Carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium
CID 130266802
2-[(2-Methylpropan-2-yl)oxycarbonyl-(1,2,2-trifluoroethyl)amino]acetic acid
CID 134229601
2-[(2-Methylpropan-2-yl)oxycarbonyl-(1,1,2-trifluoroethyl)amino]acetic acid
CID 140841561
2-[2,2-Difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 142194988
2-[Methyl(propyl)amino]acetic acid;1-(trifluoromethoxy)butane
CID 172334528
2-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 43356205
2-[Ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 54901511

Frequently Asked Questions

What is the IUPAC name of 2-[propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-[propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid (CID 61171179) is 2-[propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-[propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-[propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid is CCCN(CC(=O)O)C(=O)OCC(F)(F)F.
What is the InChIKey of 2-[propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid?
The InChIKey is MCNFOMMDLVVEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-2-3-12(4-6(13)14)7(15)16-5-8(9,10)11/h2-5H2,1H3,(H,13,14).
What are the key properties of 2-[propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid?
2-[propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid has a molecular weight of 243.18 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 61171179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).