3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid

C12H12F4N2O4 — CID 122084699

IUPAC3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ccc(F)cc1OCC(F)(F)F
InChIInChI=1S/C12H12F4N2O4/c13-7-1-2-8(9(5-7)22-6-12(14,15)16)18-11(21)17-4-3-10(19)20/h1-2,5H,3-4,6H2,(H,19,20)(H2,17,18,21)
InChIKeyNUSRUZNMVHXQQR-UHFFFAOYSA-N
MW324.23 g/mol
LogP2.36
Rot. Bonds6

About 3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid

3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid (PubChem CID 122084699) has the molecular formula C12H12F4N2O4 and a molecular weight of 324.23 g/mol. Its IUPAC name is 3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid
PubChem CID122084699
Molecular FormulaC12H12F4N2O4
Molecular Weight324.23 g/mol
Exact Mass324.07
IUPAC Name3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ccc(F)cc1OCC(F)(F)F
InChIInChI=1S/C12H12F4N2O4/c13-7-1-2-8(9(5-7)22-6-12(14,15)16)18-11(21)17-4-3-10(19)20/h1-2,5H,3-4,6H2,(H,19,20)(H2,17,18,21)
InChIKeyNUSRUZNMVHXQQR-UHFFFAOYSA-N
XLogP2.36
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid
CID 122085733
2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119185192
3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 103193516
7-amino-N-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]heptanamide;hydrochloride
CID 119785431
1-(2-ethoxy-4-fluorophenyl)-3-(3-methylbutyl)urea
CID 47237901
3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid
CID 122088279
1-(2-ethoxy-4-fluorophenyl)-3-(3-methoxypropyl)urea
CID 47237738
1-(2-ethoxy-4-fluorophenyl)-3-(3-hydroxybutyl)urea
CID 111336857
2-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-N-(3-phenylpropyl)acetamide
CID 86949426
4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid
CID 79766348
[4-[[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol
CID 110006660
3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
CID 119177343

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid (CID 122084699) is 3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)Nc1ccc(F)cc1OCC(F)(F)F.
What is the InChIKey of 3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid?
The InChIKey is NUSRUZNMVHXQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O4/c13-7-1-2-8(9(5-7)22-6-12(14,15)16)18-11(21)17-4-3-10(19)20/h1-2,5H,3-4,6H2,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid?
3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid has a molecular weight of 324.23 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122084699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).