2-(4-aminophenyl)-5,5-difluoropentanoate

C11H12F2NO2- — CID 154438667

IUPAC2-(4-aminophenyl)-5,5-difluoropentanoate
SMILESNc1ccc(C(CCC(F)F)C(=O)[O-])cc1
InChIInChI=1S/C11H13F2NO2/c12-10(13)6-5-9(11(15)16)7-1-3-8(14)4-2-7/h1-4,9-10H,5-6,14H2,(H,15,16)/p-1
InChIKeyZNNIJJHYFHWXBY-UHFFFAOYSA-M
MW228.22 g/mol
LogP1.15
Rot. Bonds5

About 2-(4-aminophenyl)-5,5-difluoropentanoate

2-(4-aminophenyl)-5,5-difluoropentanoate (PubChem CID 154438667) has the molecular formula C11H12F2NO2- and a molecular weight of 228.22 g/mol. Its IUPAC name is 2-(4-aminophenyl)-5,5-difluoropentanoate.

Molecular Properties

Compound Name2-(4-aminophenyl)-5,5-difluoropentanoate
PubChem CID154438667
Molecular FormulaC11H12F2NO2-
Molecular Weight228.22 g/mol
Exact Mass228.08
IUPAC Name2-(4-aminophenyl)-5,5-difluoropentanoate
SMILESNc1ccc(C(CCC(F)F)C(=O)[O-])cc1
InChIInChI=1S/C11H13F2NO2/c12-10(13)6-5-9(11(15)16)7-1-3-8(14)4-2-7/h1-4,9-10H,5-6,14H2,(H,15,16)/p-1
InChIKeyZNNIJJHYFHWXBY-UHFFFAOYSA-M
XLogP1.15
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
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-(4-aminophenyl)-5,5-difluoropentanoate?
The IUPAC name of 2-(4-aminophenyl)-5,5-difluoropentanoate (CID 154438667) is 2-(4-aminophenyl)-5,5-difluoropentanoate.
What is the SMILES notation for 2-(4-aminophenyl)-5,5-difluoropentanoate?
The canonical SMILES for 2-(4-aminophenyl)-5,5-difluoropentanoate is Nc1ccc(C(CCC(F)F)C(=O)[O-])cc1.
What is the InChIKey of 2-(4-aminophenyl)-5,5-difluoropentanoate?
The InChIKey is ZNNIJJHYFHWXBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13F2NO2/c12-10(13)6-5-9(11(15)16)7-1-3-8(14)4-2-7/h1-4,9-10H,5-6,14H2,(H,15,16)/p-1.
What are the key properties of 2-(4-aminophenyl)-5,5-difluoropentanoate?
2-(4-aminophenyl)-5,5-difluoropentanoate has a molecular weight of 228.22 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-5,5-difluoropentanoate is sourced from PubChem (CID 154438667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).