3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid

C13H15F3N2O3 — CID 115521483

IUPAC3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid
SMILESO=C(NCCCCC(F)(F)F)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)6-1-2-7-17-12(21)18-10-5-3-4-9(8-10)11(19)20/h3-5,8H,1-2,6-7H2,(H,19,20)(H2,17,18,21)
InChIKeyVIQRURHMZWGXLW-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.24
Rot. Bonds6

About 3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid

3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid (PubChem CID 115521483) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid
PubChem CID115521483
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid
SMILESO=C(NCCCCC(F)(F)F)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)6-1-2-7-17-12(21)18-10-5-3-4-9(8-10)11(19)20/h3-5,8H,1-2,6-7H2,(H,19,20)(H2,17,18,21)
InChIKeyVIQRURHMZWGXLW-UHFFFAOYSA-N
XLogP3.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea
CID 115521151
3-[3-(methylamino)propylcarbamoylamino]benzoic acid
CID 61404161
2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid
CID 115521245
3-(trifluoromethylcarbamoylamino)benzoic acid
CID 108865792
3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61192316
3-(pentylcarbamoylamino)benzamide
CID 47033052
1-(3-acetylphenyl)-3-(5-hydroxypentyl)urea
CID 107302725
3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
CID 108901553
3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874416
5-[(3-methoxycarbonylphenyl)carbamoylamino]pentanoic acid
CID 58757430
1-(3-hydroxyphenyl)-3-[6-[(3-hydroxyphenyl)carbamoylamino]hexyl]urea
CID 71353515
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821

Frequently Asked Questions

What is the IUPAC name of 3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid?
The IUPAC name of 3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid (CID 115521483) is 3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid is O=C(NCCCCC(F)(F)F)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid?
The InChIKey is VIQRURHMZWGXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c14-13(15,16)6-1-2-7-17-12(21)18-10-5-3-4-9(8-10)11(19)20/h3-5,8H,1-2,6-7H2,(H,19,20)(H2,17,18,21).
What are the key properties of 3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid?
3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid has a molecular weight of 304.27 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid is sourced from PubChem (CID 115521483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).