2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C12H12F3NO4 — CID 63646637

IUPAC2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)9-3-1-8(2-4-9)5-16(6-10(17)18)7-11(19)20/h1-4H,5-7H2,(H,17,18)(H,19,20)
InChIKeyFQWFEXMVQDQQPF-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.68
Rot. Bonds6

About 2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 63646637) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID63646637
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)9-3-1-8(2-4-9)5-16(6-10(17)18)7-11(19)20/h1-4H,5-7H2,(H,17,18)(H,19,20)
InChIKeyFQWFEXMVQDQQPF-UHFFFAOYSA-N
XLogP1.68
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Benzylamino)acetic acid
CID 86965
N-Benzylaminodiacetic acid
CID 77606
2-(Dibenzylamino)acetic acid
CID 174082
N-Benzylglycine Hydrochloride
CID 2756624
2-{2,4,5-Trioxo-3-[4-(trifluoromethyl)benzyl]-1-imidazolidinyl}acetic acid
CID 2767618
N-Thiobenzoylsarcosine
CID 292818
Benzyl-N-methyl-L-alanine
CID 825998
N-benzyl-N-methylglycine
CID 301761
(4-Benzyl-piperazin-1-yl)-acetic acid
CID 1402890
N-Acetyl-N-benzylglycine
CID 302089
N-Benzylethylenediamine-N,N',N'-triacetic acid
CID 560964
2-{[(4-Fluorophenyl)methyl]amino}acetic acid
CID 308230

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 63646637) is 2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is FQWFEXMVQDQQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c13-12(14,15)9-3-1-8(2-4-9)5-16(6-10(17)18)7-11(19)20/h1-4H,5-7H2,(H,17,18)(H,19,20).
What are the key properties of 2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 291.23 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 63646637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).