3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid

C8H13F3N2O4 — CID 63834599

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C8H13F3N2O4/c9-8(10,11)5-17-4-3-13-7(16)12-2-1-6(14)15/h1-5H2,(H,14,15)(H2,12,13,16)
InChIKeyIELXHSNWPHZWMB-UHFFFAOYSA-N
MW258.20 g/mol
LogP0.34
Rot. Bonds7

About 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid

3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid (PubChem CID 63834599) has the molecular formula C8H13F3N2O4 and a molecular weight of 258.20 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
PubChem CID63834599
Molecular FormulaC8H13F3N2O4
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C8H13F3N2O4/c9-8(10,11)5-17-4-3-13-7(16)12-2-1-6(14)15/h1-5H2,(H,14,15)(H2,12,13,16)
InChIKeyIELXHSNWPHZWMB-UHFFFAOYSA-N
XLogP0.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid
CID 61492672
1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 113223589
4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 82014762
4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63832295
3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid
CID 122011441
1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 87034535
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834426
3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid
CID 63227638
2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 104686692
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 43354992
3-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
CID 63828602
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
CID 63833892

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid (CID 63834599) is 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid is O=C(O)CCNC(=O)NCCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The InChIKey is IELXHSNWPHZWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O4/c9-8(10,11)5-17-4-3-13-7(16)12-2-1-6(14)15/h1-5H2,(H,14,15)(H2,12,13,16).
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid has a molecular weight of 258.20 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 63834599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).