2-(3-aminophenyl)-2-fluoropropanoate

C9H9FNO2- — CID 86640274

IUPAC2-(3-aminophenyl)-2-fluoropropanoate
SMILESCC(F)(C(=O)[O-])c1cccc(N)c1
InChIInChI=1S/C9H10FNO2/c1-9(10,8(12)13)6-3-2-4-7(11)5-6/h2-5H,11H2,1H3,(H,12,13)/p-1
InChIKeyICVKNBPTXBBKRB-UHFFFAOYSA-M
MW182.17 g/mol
LogP0.20
Rot. Bonds2

About 2-(3-aminophenyl)-2-fluoropropanoate

2-(3-aminophenyl)-2-fluoropropanoate (PubChem CID 86640274) has the molecular formula C9H9FNO2- and a molecular weight of 182.17 g/mol. Its IUPAC name is 2-(3-aminophenyl)-2-fluoropropanoate.

Molecular Properties

Compound Name2-(3-aminophenyl)-2-fluoropropanoate
PubChem CID86640274
Molecular FormulaC9H9FNO2-
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name2-(3-aminophenyl)-2-fluoropropanoate
SMILESCC(F)(C(=O)[O-])c1cccc(N)c1
InChIInChI=1S/C9H10FNO2/c1-9(10,8(12)13)6-3-2-4-7(11)5-6/h2-5H,11H2,1H3,(H,12,13)/p-1
InChIKeyICVKNBPTXBBKRB-UHFFFAOYSA-M
XLogP0.20
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-2-fluoropropanoate?
The IUPAC name of 2-(3-aminophenyl)-2-fluoropropanoate (CID 86640274) is 2-(3-aminophenyl)-2-fluoropropanoate.
What is the SMILES notation for 2-(3-aminophenyl)-2-fluoropropanoate?
The canonical SMILES for 2-(3-aminophenyl)-2-fluoropropanoate is CC(F)(C(=O)[O-])c1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)-2-fluoropropanoate?
The InChIKey is ICVKNBPTXBBKRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10FNO2/c1-9(10,8(12)13)6-3-2-4-7(11)5-6/h2-5H,11H2,1H3,(H,12,13)/p-1.
What are the key properties of 2-(3-aminophenyl)-2-fluoropropanoate?
2-(3-aminophenyl)-2-fluoropropanoate has a molecular weight of 182.17 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-2-fluoropropanoate is sourced from PubChem (CID 86640274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).