4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid

C8H13F3N2O4 — CID 122011442

IUPAC4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCCOC(F)(F)F
InChIInChI=1S/C8H13F3N2O4/c9-8(10,11)17-5-4-13-7(16)12-3-1-2-6(14)15/h1-5H2,(H,14,15)(H2,12,13,16)
InChIKeyUTVIEYNJTOGLCH-UHFFFAOYSA-N
MW258.20 g/mol
LogP0.69
Rot. Bonds7

About 4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid

4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid (PubChem CID 122011442) has the molecular formula C8H13F3N2O4 and a molecular weight of 258.20 g/mol. Its IUPAC name is 4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid
PubChem CID122011442
Molecular FormulaC8H13F3N2O4
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Name4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCCOC(F)(F)F
InChIInChI=1S/C8H13F3N2O4/c9-8(10,11)17-5-4-13-7(16)12-3-1-2-6(14)15/h1-5H2,(H,14,15)(H2,12,13,16)
InChIKeyUTVIEYNJTOGLCH-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
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

3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid
CID 122011441
4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227541
6-(3-methoxypropylcarbamoylamino)hexanoic acid
CID 61196708
6-(trifluoromethylcarbamoylamino)hexanoic acid
CID 108865862
4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
CID 106294940
5-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]pentanoic acid
CID 114162551
2-(trifluoromethoxy)ethylurea
CID 131225743
4-(2,2-difluoroethylcarbamoylamino)butanoic acid
CID 115408056
4-[(3-methoxy-3-oxopropyl)carbamoylamino]butanoic acid
CID 61300129
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834599
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
4-[(3-amino-3-oxopropyl)carbamoylamino]butanoic acid
CID 61202832

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid (CID 122011442) is 4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NCCOC(F)(F)F.
What is the InChIKey of 4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid?
The InChIKey is UTVIEYNJTOGLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O4/c9-8(10,11)17-5-4-13-7(16)12-3-1-2-6(14)15/h1-5H2,(H,14,15)(H2,12,13,16).
What are the key properties of 4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid?
4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid has a molecular weight of 258.20 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122011442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).