2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid

C10H10ClF3N2O2 — CID 22184554

IUPAC2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
SMILESNc1c(Cl)cc(CC(N)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C10H10ClF3N2O2/c11-6-2-4(3-7(15)9(17)18)1-5(8(6)16)10(12,13)14/h1-2,7H,3,15-16H2,(H,17,18)
InChIKeyUZRUTCSJMPXRDM-UHFFFAOYSA-N
MW282.65 g/mol
LogP1.90
Rot. Bonds3

About 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid

2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 22184554) has the molecular formula C10H10ClF3N2O2 and a molecular weight of 282.65 g/mol. Its IUPAC name is 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
PubChem CID22184554
Molecular FormulaC10H10ClF3N2O2
Molecular Weight282.65 g/mol
Exact Mass282.04
IUPAC Name2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
SMILESNc1c(Cl)cc(CC(N)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C10H10ClF3N2O2/c11-6-2-4(3-7(15)9(17)18)1-5(8(6)16)10(12,13)14/h1-2,7H,3,15-16H2,(H,17,18)
InChIKeyUZRUTCSJMPXRDM-UHFFFAOYSA-N
XLogP1.90
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.65
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid (CID 22184554) is 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid is Nc1c(Cl)cc(CC(N)C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is UZRUTCSJMPXRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2O2/c11-6-2-4(3-7(15)9(17)18)1-5(8(6)16)10(12,13)14/h1-2,7H,3,15-16H2,(H,17,18).
What are the key properties of 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid?
2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 282.65 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 22184554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).