4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid

C13H13F5N2O4 — CID 122092297

IUPAC4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc(OC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F5N2O4/c14-11(15)24-9-4-3-7(6-8(9)13(16,17)18)20-12(23)19-5-1-2-10(21)22/h3-4,6,11H,1-2,5H2,(H,21,22)(H2,19,20,23)
InChIKeyJGHWBCCCVRELRQ-UHFFFAOYSA-N
MW356.25 g/mol
LogP3.29
Rot. Bonds7

About 4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid

4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid (PubChem CID 122092297) has the molecular formula C13H13F5N2O4 and a molecular weight of 356.25 g/mol. Its IUPAC name is 4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
PubChem CID122092297
Molecular FormulaC13H13F5N2O4
Molecular Weight356.25 g/mol
Exact Mass356.08
IUPAC Name4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc(OC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F5N2O4/c14-11(15)24-9-4-3-7(6-8(9)13(16,17)18)20-12(23)19-5-1-2-10(21)22/h3-4,6,11H,1-2,5H2,(H,21,22)(H2,19,20,23)
InChIKeyJGHWBCCCVRELRQ-UHFFFAOYSA-N
XLogP3.29
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.29
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

4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 122075194
4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122075598
4-[(3-methyl-4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 122085552
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid
CID 122004669
[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea
CID 169359443
4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid
CID 122006058
3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 107336642
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-cyclopentyloxypropyl)urea
CID 49111400
4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid
CID 122094152
4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid
CID 107792046
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)urea
CID 60597825

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid (CID 122092297) is 4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1ccc(OC(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is JGHWBCCCVRELRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5N2O4/c14-11(15)24-9-4-3-7(6-8(9)13(16,17)18)20-12(23)19-5-1-2-10(21)22/h3-4,6,11H,1-2,5H2,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 356.25 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122092297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).