2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid

C12H13F3N2O4 — CID 115521245

IUPAC2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid
SMILESO=C(NCCCC(F)(F)F)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)4-1-5-16-11(21)17-7-2-3-9(18)8(6-7)10(19)20/h2-3,6,18H,1,4-5H2,(H,19,20)(H2,16,17,21)
InChIKeyGZEYYKZUDKYFEL-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.55
Rot. Bonds5

About 2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid

2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid (PubChem CID 115521245) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid
PubChem CID115521245
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid
SMILESO=C(NCCCC(F)(F)F)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)4-1-5-16-11(21)17-7-2-3-9(18)8(6-7)10(19)20/h2-3,6,18H,1,4-5H2,(H,19,20)(H2,16,17,21)
InChIKeyGZEYYKZUDKYFEL-UHFFFAOYSA-N
XLogP2.55
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid
CID 106222968
3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid
CID 115521483
2-hydroxy-5-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206291
2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 16777039
2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid
CID 143924829
5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid
CID 62273492
2-hydroxy-5-[(1-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 63829460
2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 115521848
2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61200541
2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461800
5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid
CID 115522252
5-[(2,5-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 107721538

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid?
The IUPAC name of 2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid (CID 115521245) is 2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid is O=C(NCCCC(F)(F)F)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid?
The InChIKey is GZEYYKZUDKYFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c13-12(14,15)4-1-5-16-11(21)17-7-2-3-9(18)8(6-7)10(19)20/h2-3,6,18H,1,4-5H2,(H,19,20)(H2,16,17,21).
What are the key properties of 2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid?
2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid has a molecular weight of 306.24 g/mol, XLogP of 2.55, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid is sourced from PubChem (CID 115521245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).