2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid

C13H18ClFN2O2 — CID 14653

IUPAC2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid
SMILESNC(Cc1ccc(N(CCF)CCCl)cc1)C(=O)O
InChIInChI=1S/C13H18ClFN2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)
InChIKeyGOVSJKZCEOJJLF-UHFFFAOYSA-N
MW288.75 g/mol
LogP1.66
Rot. Bonds8

About 2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid

2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid (PubChem CID 14653) has the molecular formula C13H18ClFN2O2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid
PubChem CID14653
Molecular FormulaC13H18ClFN2O2
Molecular Weight288.75 g/mol
Exact Mass288.10
IUPAC Name2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid
SMILESNC(Cc1ccc(N(CCF)CCCl)cc1)C(=O)O
InChIInChI=1S/C13H18ClFN2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)
InChIKeyGOVSJKZCEOJJLF-UHFFFAOYSA-N
XLogP1.66
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid (CID 14653) is 2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid is NC(Cc1ccc(N(CCF)CCCl)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid?
The InChIKey is GOVSJKZCEOJJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19).
What are the key properties of 2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid?
2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid has a molecular weight of 288.75 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 14653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).