2-(4-chlorophenyl)-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid

C14H15ClF3NO4 — CID 120977687

IUPAC2-(4-chlorophenyl)-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)COCC(F)(F)F)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClF3NO4/c1-2-13(12(21)22,9-3-5-10(15)6-4-9)19-11(20)7-23-8-14(16,17)18/h3-6H,2,7-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyKGOWBEQESZNVRK-UHFFFAOYSA-N
MW353.72 g/mol
LogP2.72
Rot. Bonds7

About 2-(4-chlorophenyl)-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid

2-(4-chlorophenyl)-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid (PubChem CID 120977687) has the molecular formula C14H15ClF3NO4 and a molecular weight of 353.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid
PubChem CID120977687
Molecular FormulaC14H15ClF3NO4
Molecular Weight353.72 g/mol
Exact Mass353.06
IUPAC Name2-(4-chlorophenyl)-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)COCC(F)(F)F)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClF3NO4/c1-2-13(12(21)22,9-3-5-10(15)6-4-9)19-11(20)7-23-8-14(16,17)18/h3-6H,2,7-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyKGOWBEQESZNVRK-UHFFFAOYSA-N
XLogP2.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.72
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid (CID 120977687) is 2-(4-chlorophenyl)-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid is CCC(NC(=O)COCC(F)(F)F)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid?
The InChIKey is KGOWBEQESZNVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO4/c1-2-13(12(21)22,9-3-5-10(15)6-4-9)19-11(20)7-23-8-14(16,17)18/h3-6H,2,7-8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-(4-chlorophenyl)-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid?
2-(4-chlorophenyl)-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid has a molecular weight of 353.72 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 120977687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).