4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid

C12H13F3N2O4 — CID 61185657

IUPAC4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)21-9-5-2-1-4-8(9)17-11(20)16-7-3-6-10(18)19/h1-2,4-5H,3,6-7H2,(H,18,19)(H2,16,17,20)
InChIKeyWXCRVAIINJYUJO-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.57
Rot. Bonds6

About 4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid

4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid (PubChem CID 61185657) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
PubChem CID61185657
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)21-9-5-2-1-4-8(9)17-11(20)16-7-3-6-10(18)19/h1-2,4-5H,3,6-7H2,(H,18,19)(H2,16,17,20)
InChIKeyWXCRVAIINJYUJO-UHFFFAOYSA-N
XLogP2.57
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.57
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

6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid
CID 43529543
4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122086894
4-[(2-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 28511787
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[2-(trifluoromethoxy)phenyl]urea
CID 47016115
4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid
CID 122076997
1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 52595761
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 103193516
1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3859950
1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea
CID 111431252
6-[(2-aminophenyl)carbamoylamino]hexanoic acid
CID 61404398

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid (CID 61185657) is 4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid?
The InChIKey is WXCRVAIINJYUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c13-12(14,15)21-9-5-2-1-4-8(9)17-11(20)16-7-3-6-10(18)19/h1-2,4-5H,3,6-7H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid?
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid has a molecular weight of 306.24 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 61185657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).