2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic acid

C13H11F6NO4 — CID 11187478

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F6NO4/c14-12(15,16)8-1-7(2-9(3-8)13(17,18)19)4-20(5-10(21)22)6-11(23)24/h1-3H,4-6H2,(H,21,22)(H,23,24)
InChIKeyJTSWYAPSRYAGEF-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.70
Rot. Bonds6

About 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic acid

2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 11187478) has the molecular formula C13H11F6NO4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic acid
PubChem CID11187478
Molecular FormulaC13H11F6NO4
Molecular Weight359.22 g/mol
Exact Mass359.06
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F6NO4/c14-12(15,16)8-1-7(2-9(3-8)13(17,18)19)4-20(5-10(21)22)6-11(23)24/h1-3H,4-6H2,(H,21,22)(H,23,24)
InChIKeyJTSWYAPSRYAGEF-UHFFFAOYSA-N
XLogP2.70
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-Benzylaminodiacetic acid
CID 77606
N-benzyl-N-methylglycine
CID 301761
N-Benzylethylenediamine-N,N',N'-triacetic acid
CID 560964
2-{[(4-Fluorophenyl)methyl]amino}acetic acid
CID 308230
2-(Benzyl(methyl)amino)acetic acid hydrochloride
CID 45792496
2-(N-benzyl-2,2,2-trifluoroacetamido)acetic acid
CID 1797327
Benzyl-(carboxymethyl)-dimethylazanium chloride
CID 44305460
Glycine, N-(carboxymethyl)-N-[(4-ethenylphenyl)methyl]-
CID 172564
[Bis-(3,5-bis-trifluoromethylbenzyl)-amino]-acetic acid
CID 89145048
N-(2-phenylethyl)iminodiacetic acid
CID 771651
(2-Fluoro-benzylamino)-acetic acid
CID 5005584
(3-Fluoro-benzylamino)-acetic acid
CID 16228556

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic acid (CID 11187478) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic acid?
The InChIKey is JTSWYAPSRYAGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6NO4/c14-12(15,16)8-1-7(2-9(3-8)13(17,18)19)4-20(5-10(21)22)6-11(23)24/h1-3H,4-6H2,(H,21,22)(H,23,24).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic acid?
2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 359.22 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 11187478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).