3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid

C11H10BrF3N2O4 — CID 103193516

IUPAC3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C11H10BrF3N2O4/c12-6-1-2-7(8(5-6)21-11(13,14)15)17-10(20)16-4-3-9(18)19/h1-2,5H,3-4H2,(H,18,19)(H2,16,17,20)
InChIKeyZNUAQJIGDCOPNN-UHFFFAOYSA-N
MW371.11 g/mol
LogP2.94
Rot. Bonds5

About 3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid

3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid (PubChem CID 103193516) has the molecular formula C11H10BrF3N2O4 and a molecular weight of 371.11 g/mol. Its IUPAC name is 3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
PubChem CID103193516
Molecular FormulaC11H10BrF3N2O4
Molecular Weight371.11 g/mol
Exact Mass369.98
IUPAC Name3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C11H10BrF3N2O4/c12-6-1-2-7(8(5-6)21-11(13,14)15)17-10(20)16-4-3-9(18)19/h1-2,5H,3-4H2,(H,18,19)(H2,16,17,20)
InChIKeyZNUAQJIGDCOPNN-UHFFFAOYSA-N
XLogP2.94
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.11
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-dibromophenyl)carbamoylamino]propanoic acid
CID 54954210
3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 107336642
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
3-[4-bromo-2-(trifluoromethoxy)anilino]-N-methylpropanamide
CID 103193272
2-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]butanamide
CID 103193041
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea
CID 123231356
2-amino-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbutanamide
CID 103193350
3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid
CID 122084699
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103193670
2-amino-N-[4-bromo-2-(trifluoromethoxy)phenyl]pent-4-enamide
CID 103193279
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid (CID 103193516) is 3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)Nc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid?
The InChIKey is ZNUAQJIGDCOPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O4/c12-6-1-2-7(8(5-6)21-11(13,14)15)17-10(20)16-4-3-9(18)19/h1-2,5H,3-4H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid?
3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid has a molecular weight of 371.11 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 103193516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).