3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid

C11H13ClFNO2 — CID 67924360

IUPAC3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc(N)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C11H13ClFNO2/c1-11(2,10(15)16)5-6-3-9(14)8(13)4-7(6)12/h3-4H,5,14H2,1-2H3,(H,15,16)
InChIKeyPNPDXAZUUOZOGF-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.71
Rot. Bonds3

About 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid

3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid (PubChem CID 67924360) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid
PubChem CID67924360
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc(N)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C11H13ClFNO2/c1-11(2,10(15)16)5-6-3-9(14)8(13)4-7(6)12/h3-4H,5,14H2,1-2H3,(H,15,16)
InChIKeyPNPDXAZUUOZOGF-UHFFFAOYSA-N
XLogP2.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid (CID 67924360) is 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid is CC(C)(Cc1cc(N)c(F)cc1Cl)C(=O)O.
What is the InChIKey of 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid?
The InChIKey is PNPDXAZUUOZOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-11(2,10(15)16)5-6-3-9(14)8(13)4-7(6)12/h3-4H,5,14H2,1-2H3,(H,15,16).
What are the key properties of 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid?
3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid has a molecular weight of 245.68 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 67924360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).