4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid

C12H13F3N2O4 — CID 107481973

IUPAC4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N(CCO)CC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)7-17(5-6-18)11(21)16-9-3-1-8(2-4-9)10(19)20/h1-4,18H,5-7H2,(H,16,21)(H,19,20)
InChIKeyHSLBNVNLFYDGCL-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.77
Rot. Bonds5

About 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid

4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid (PubChem CID 107481973) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid
PubChem CID107481973
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N(CCO)CC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)7-17(5-6-18)11(21)16-9-3-1-8(2-4-9)10(19)20/h1-4,18H,5-7H2,(H,16,21)(H,19,20)
InChIKeyHSLBNVNLFYDGCL-UHFFFAOYSA-N
XLogP1.77
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 103957675
5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653892
4-acetamido-N,N-bis(2-hydroxyethyl)benzamide
CID 60653074
4-amino-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 54904763
3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea
CID 111115015
1-(2-hydroxyethyl)-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea
CID 115633231
4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 107479787
bis(2-[bis(2-hydroxyethyl)amino]ethanol);terephthalic acid
CID 173440461
3-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 110890261
2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-3-carboxylic acid
CID 63616260
2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263446
2-[thiophen-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266672

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid (CID 107481973) is 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)N(CCO)CC(F)(F)F)cc1.
What is the InChIKey of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid?
The InChIKey is HSLBNVNLFYDGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c13-12(14,15)7-17(5-6-18)11(21)16-9-3-1-8(2-4-9)10(19)20/h1-4,18H,5-7H2,(H,16,21)(H,19,20).
What are the key properties of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid?
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid has a molecular weight of 306.24 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 107481973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).