3-[N-(2-aminoethyl)-3-chloro-4-(trifluoromethyl)anilino]propanoic acid

C12H14ClF3N2O2 — CID 141427514

IUPAC3-[N-(2-aminoethyl)-3-chloro-4-(trifluoromethyl)anilino]propanoic acid
SMILESNCCN(CCC(=O)O)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H14ClF3N2O2/c13-10-7-8(1-2-9(10)12(14,15)16)18(6-4-17)5-3-11(19)20/h1-2,7H,3-6,17H2,(H,19,20)
InChIKeyLOKHREDJCPUBOM-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.60
Rot. Bonds6

About 3-[N-(2-aminoethyl)-3-chloro-4-(trifluoromethyl)anilino]propanoic acid

3-[N-(2-aminoethyl)-3-chloro-4-(trifluoromethyl)anilino]propanoic acid (PubChem CID 141427514) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is 3-[N-(2-aminoethyl)-3-chloro-4-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-aminoethyl)-3-chloro-4-(trifluoromethyl)anilino]propanoic acid
PubChem CID141427514
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Name3-[N-(2-aminoethyl)-3-chloro-4-(trifluoromethyl)anilino]propanoic acid
SMILESNCCN(CCC(=O)O)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H14ClF3N2O2/c13-10-7-8(1-2-9(10)12(14,15)16)18(6-4-17)5-3-11(19)20/h1-2,7H,3-6,17H2,(H,19,20)
InChIKeyLOKHREDJCPUBOM-UHFFFAOYSA-N
XLogP2.60
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-aminoethyl)-3-chloro-4-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 3-[N-(2-aminoethyl)-3-chloro-4-(trifluoromethyl)anilino]propanoic acid (CID 141427514) is 3-[N-(2-aminoethyl)-3-chloro-4-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-aminoethyl)-3-chloro-4-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 3-[N-(2-aminoethyl)-3-chloro-4-(trifluoromethyl)anilino]propanoic acid is NCCN(CCC(=O)O)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-[N-(2-aminoethyl)-3-chloro-4-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is LOKHREDJCPUBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c13-10-7-8(1-2-9(10)12(14,15)16)18(6-4-17)5-3-11(19)20/h1-2,7H,3-6,17H2,(H,19,20).
What are the key properties of 3-[N-(2-aminoethyl)-3-chloro-4-(trifluoromethyl)anilino]propanoic acid?
3-[N-(2-aminoethyl)-3-chloro-4-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 310.70 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-aminoethyl)-3-chloro-4-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 141427514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).