2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid

C13H12ClF3N2O5 — CID 91119279

IUPAC2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
SMILESCC(=O)NC(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)(C(=O)O)C(=O)O
InChIInChI=1S/C13H12ClF3N2O5/c1-5(20)19-12(10(21)22,11(23)24)4-6-2-7(13(15,16)17)9(18)8(14)3-6/h2-3H,4,18H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyDCDQXNZGGVULPO-UHFFFAOYSA-N
MW368.70 g/mol
LogP1.53
Rot. Bonds5

About 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid

2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid (PubChem CID 91119279) has the molecular formula C13H12ClF3N2O5 and a molecular weight of 368.70 g/mol. Its IUPAC name is 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
PubChem CID91119279
Molecular FormulaC13H12ClF3N2O5
Molecular Weight368.70 g/mol
Exact Mass368.04
IUPAC Name2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
SMILESCC(=O)NC(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)(C(=O)O)C(=O)O
InChIInChI=1S/C13H12ClF3N2O5/c1-5(20)19-12(10(21)22,11(23)24)4-6-2-7(13(15,16)17)9(18)8(14)3-6/h2-3H,4,18H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyDCDQXNZGGVULPO-UHFFFAOYSA-N
XLogP1.53
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.70
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid?
The IUPAC name of 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid (CID 91119279) is 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid is CC(=O)NC(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid?
The InChIKey is DCDQXNZGGVULPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O5/c1-5(20)19-12(10(21)22,11(23)24)4-6-2-7(13(15,16)17)9(18)8(14)3-6/h2-3H,4,18H2,1H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid?
2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid has a molecular weight of 368.70 g/mol, XLogP of 1.53, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 91119279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).