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

C10H11Cl2F3N2O2 — CID 22184553

IUPAC2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
SMILESCl.Nc1c(Cl)cc(CC(N)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C10H10ClF3N2O2.ClH/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);1H
InChIKeyZNMMOOZCARLJPO-UHFFFAOYSA-N
MW319.11 g/mol
LogP2.32
Rot. Bonds3

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

2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid;hydrochloride (PubChem CID 22184553) has the molecular formula C10H11Cl2F3N2O2 and a molecular weight of 319.11 g/mol. Its IUPAC name is 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
PubChem CID22184553
Molecular FormulaC10H11Cl2F3N2O2
Molecular Weight319.11 g/mol
Exact Mass318.01
IUPAC Name2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
SMILESCl.Nc1c(Cl)cc(CC(N)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C10H10ClF3N2O2.ClH/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);1H
InChIKeyZNMMOOZCARLJPO-UHFFFAOYSA-N
XLogP2.32
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 52.32
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;hydrochloride?
The IUPAC name of 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid;hydrochloride (CID 22184553) is 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is ZNMMOOZCARLJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2O2.ClH/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);1H.
What are the key properties of 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid;hydrochloride has a molecular weight of 319.11 g/mol, XLogP of 2.32, 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;hydrochloride is sourced from PubChem (CID 22184553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).