4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid

C19H16F3NO7 — CID 122189632

IUPAC4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid
SMILESO=C(O)CN(Cc1cccc(OC(F)(F)F)c1)Cc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C19H16F3NO7/c20-19(21,22)30-13-3-1-2-11(6-13)8-23(10-16(24)25)9-12-4-5-14(17(26)27)15(7-12)18(28)29/h1-7H,8-10H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyQMIVEXNROISARU-UHFFFAOYSA-N
MW427.33 g/mol
LogP3.07
Rot. Bonds9

About 4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid

4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid (PubChem CID 122189632) has the molecular formula C19H16F3NO7 and a molecular weight of 427.33 g/mol. Its IUPAC name is 4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid.

Molecular Properties

Compound Name4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid
PubChem CID122189632
Molecular FormulaC19H16F3NO7
Molecular Weight427.33 g/mol
Exact Mass427.09
IUPAC Name4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid
SMILESO=C(O)CN(Cc1cccc(OC(F)(F)F)c1)Cc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C19H16F3NO7/c20-19(21,22)30-13-3-1-2-11(6-13)8-23(10-16(24)25)9-12-4-5-14(17(26)27)15(7-12)18(28)29/h1-7H,8-10H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyQMIVEXNROISARU-UHFFFAOYSA-N
XLogP3.07
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[carboxymethyl(methyl)amino]methyl]phthalic acid
CID 122189594
2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264180
2-[(3-propoxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263713
5-(trifluoromethoxy)-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
CID 22079272
5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid
CID 170909659
4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid
CID 122189604
3-amino-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide
CID 119345484
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
2-[methyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]acetic acid
CID 43318577
4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid
CID 126649721
methyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate
CID 68841767

Frequently Asked Questions

What is the IUPAC name of 4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid?
The IUPAC name of 4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid (CID 122189632) is 4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid.
What is the SMILES notation for 4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid?
The canonical SMILES for 4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid is O=C(O)CN(Cc1cccc(OC(F)(F)F)c1)Cc1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid?
The InChIKey is QMIVEXNROISARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO7/c20-19(21,22)30-13-3-1-2-11(6-13)8-23(10-16(24)25)9-12-4-5-14(17(26)27)15(7-12)18(28)29/h1-7H,8-10H2,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid?
4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid has a molecular weight of 427.33 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid is sourced from PubChem (CID 122189632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).