3-(1,3-dioxol-2-yl)-4-fluoroaniline

C9H8FNO2 — CID 156782271

IUPAC3-(1,3-dioxol-2-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(C2OC=CO2)c1
InChIInChI=1S/C9H8FNO2/c10-8-2-1-6(11)5-7(8)9-12-3-4-13-9/h1-5,9H,11H2
InChIKeyVZVWDYITRXGDSK-UHFFFAOYSA-N
MW181.17 g/mol
LogP1.92
Rot. Bonds1

About 3-(1,3-dioxol-2-yl)-4-fluoroaniline

3-(1,3-dioxol-2-yl)-4-fluoroaniline (PubChem CID 156782271) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 3-(1,3-dioxol-2-yl)-4-fluoroaniline.

Molecular Properties

Compound Name3-(1,3-dioxol-2-yl)-4-fluoroaniline
PubChem CID156782271
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name3-(1,3-dioxol-2-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(C2OC=CO2)c1
InChIInChI=1S/C9H8FNO2/c10-8-2-1-6(11)5-7(8)9-12-3-4-13-9/h1-5,9H,11H2
InChIKeyVZVWDYITRXGDSK-UHFFFAOYSA-N
XLogP1.92
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.92
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 3-(1,3-dioxol-2-yl)-4-fluoroaniline?
The IUPAC name of 3-(1,3-dioxol-2-yl)-4-fluoroaniline (CID 156782271) is 3-(1,3-dioxol-2-yl)-4-fluoroaniline.
What is the SMILES notation for 3-(1,3-dioxol-2-yl)-4-fluoroaniline?
The canonical SMILES for 3-(1,3-dioxol-2-yl)-4-fluoroaniline is Nc1ccc(F)c(C2OC=CO2)c1.
What is the InChIKey of 3-(1,3-dioxol-2-yl)-4-fluoroaniline?
The InChIKey is VZVWDYITRXGDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c10-8-2-1-6(11)5-7(8)9-12-3-4-13-9/h1-5,9H,11H2.
What are the key properties of 3-(1,3-dioxol-2-yl)-4-fluoroaniline?
3-(1,3-dioxol-2-yl)-4-fluoroaniline has a molecular weight of 181.17 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxol-2-yl)-4-fluoroaniline is sourced from PubChem (CID 156782271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).