2-[[(3-hydroxyphenyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C12H13F3N2O4 — CID 107737246

IUPAC2-[[(3-hydroxyphenyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(C(=O)N(CC(=O)O)CC(F)(F)F)c1cccc(O)c1
InChIInChI=1S/C12H13F3N2O4/c1-16(8-3-2-4-9(18)5-8)11(21)17(6-10(19)20)7-12(13,14)15/h2-5,18H,6-7H2,1H3,(H,19,20)
InChIKeyJMOCETJJZMRVLR-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.90
Rot. Bonds4

About 2-[[(3-hydroxyphenyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[(3-hydroxyphenyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 107737246) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-[[(3-hydroxyphenyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(3-hydroxyphenyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID107737246
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name2-[[(3-hydroxyphenyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(C(=O)N(CC(=O)O)CC(F)(F)F)c1cccc(O)c1
InChIInChI=1S/C12H13F3N2O4/c1-16(8-3-2-4-9(18)5-8)11(21)17(6-10(19)20)7-12(13,14)15/h2-5,18H,6-7H2,1H3,(H,19,20)
InChIKeyJMOCETJJZMRVLR-UHFFFAOYSA-N
XLogP1.90
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxyphenyl)-methylcarbamic acid
CID 20544632
3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 107737269
2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid
CID 63645997
2-[(2-chloro-5-hydroxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106500354
2-[[methyl(phenyl)carbamoyl]-propylamino]acetic acid
CID 55133981
2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 107737206
3-hydroxy-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60891416
2-[(2-fluoro-3-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81481850
2-[[2-hydroxyethyl(methyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265653
2-amino-N-(3-hydroxyphenyl)-N,2-dimethylpropanamide
CID 107734712
2-[(6-methylpyridine-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258133
2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid
CID 107734007

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-hydroxyphenyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[(3-hydroxyphenyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 107737246) is 2-[[(3-hydroxyphenyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(3-hydroxyphenyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[(3-hydroxyphenyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CN(C(=O)N(CC(=O)O)CC(F)(F)F)c1cccc(O)c1.
What is the InChIKey of 2-[[(3-hydroxyphenyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is JMOCETJJZMRVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-16(8-3-2-4-9(18)5-8)11(21)17(6-10(19)20)7-12(13,14)15/h2-5,18H,6-7H2,1H3,(H,19,20).
What are the key properties of 2-[[(3-hydroxyphenyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[(3-hydroxyphenyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 306.24 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-hydroxyphenyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 107737246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).