3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid

C15H10Cl2FNO2 — CID 54462647

IUPAC3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid
SMILESNc1c(Cl)cc(C(=CC(=O)O)c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C15H10Cl2FNO2/c16-12-5-9(6-13(17)15(12)19)11(7-14(20)21)8-1-3-10(18)4-2-8/h1-7H,19H2,(H,20,21)
InChIKeyXCRHZXUJXCYECH-UHFFFAOYSA-N
MW326.15 g/mol
LogP4.23
Rot. Bonds3

About 3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid

3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid (PubChem CID 54462647) has the molecular formula C15H10Cl2FNO2 and a molecular weight of 326.15 g/mol. Its IUPAC name is 3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid
PubChem CID54462647
Molecular FormulaC15H10Cl2FNO2
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid
SMILESNc1c(Cl)cc(C(=CC(=O)O)c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C15H10Cl2FNO2/c16-12-5-9(6-13(17)15(12)19)11(7-14(20)21)8-1-3-10(18)4-2-8/h1-7H,19H2,(H,20,21)
InChIKeyXCRHZXUJXCYECH-UHFFFAOYSA-N
XLogP4.23
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid (CID 54462647) is 3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid is Nc1c(Cl)cc(C(=CC(=O)O)c2ccc(F)cc2)cc1Cl.
What is the InChIKey of 3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid?
The InChIKey is XCRHZXUJXCYECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2FNO2/c16-12-5-9(6-13(17)15(12)19)11(7-14(20)21)8-1-3-10(18)4-2-8/h1-7H,19H2,(H,20,21).
What are the key properties of 3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid?
3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid has a molecular weight of 326.15 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 54462647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).