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

C11H10BrF3N2O4 — CID 107336642

IUPAC3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H10BrF3N2O4/c12-7-5-6(1-2-8(7)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)
InChIKeyIAMUJXDNRCICLL-UHFFFAOYSA-N
MW371.11 g/mol
LogP2.94
Rot. Bonds5

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

3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid (PubChem CID 107336642) has the molecular formula C11H10BrF3N2O4 and a molecular weight of 371.11 g/mol. Its IUPAC name is 3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
PubChem CID107336642
Molecular FormulaC11H10BrF3N2O4
Molecular Weight371.11 g/mol
Exact Mass369.98
IUPAC Name3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H10BrF3N2O4/c12-7-5-6(1-2-8(7)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)
InChIKeyIAMUJXDNRCICLL-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-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 103193516
N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-(cyclopropylamino)propanamide
CID 107336437
4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 82859610
N-[3-bromo-4-(trifluoromethoxy)phenyl]azetidine-3-carboxamide
CID 107336439
(E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid
CID 107335805
4-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-methylpentanamide
CID 107336495
N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide
CID 175097026
N-[3-bromo-4-(trifluoromethoxy)phenyl]-5-chlorofuran-2-carboxamide
CID 107336561
2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide
CID 107336196
6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid
CID 82861239
5-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]hexanamide
CID 107336414

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid (CID 107336642) is 3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)Nc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid?
The InChIKey is IAMUJXDNRCICLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O4/c12-7-5-6(1-2-8(7)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-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid?
3-[[3-bromo-4-(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-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 107336642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).