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

C9H7F2NO2 — CID 141201649

IUPAC3-(1,3-dioxol-2-yl)-2,4-difluoroaniline
SMILESNc1ccc(F)c(C2OC=CO2)c1F
InChIInChI=1S/C9H7F2NO2/c10-5-1-2-6(12)8(11)7(5)9-13-3-4-14-9/h1-4,9H,12H2
InChIKeySFTLMIYHLYGBTJ-UHFFFAOYSA-N
MW199.16 g/mol
LogP2.06
Rot. Bonds1

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

3-(1,3-dioxol-2-yl)-2,4-difluoroaniline (PubChem CID 141201649) has the molecular formula C9H7F2NO2 and a molecular weight of 199.16 g/mol. Its IUPAC name is 3-(1,3-dioxol-2-yl)-2,4-difluoroaniline.

Molecular Properties

Compound Name3-(1,3-dioxol-2-yl)-2,4-difluoroaniline
PubChem CID141201649
Molecular FormulaC9H7F2NO2
Molecular Weight199.16 g/mol
Exact Mass199.04
IUPAC Name3-(1,3-dioxol-2-yl)-2,4-difluoroaniline
SMILESNc1ccc(F)c(C2OC=CO2)c1F
InChIInChI=1S/C9H7F2NO2/c10-5-1-2-6(12)8(11)7(5)9-13-3-4-14-9/h1-4,9H,12H2
InChIKeySFTLMIYHLYGBTJ-UHFFFAOYSA-N
XLogP2.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 52.06
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)-2,4-difluoroaniline?
The IUPAC name of 3-(1,3-dioxol-2-yl)-2,4-difluoroaniline (CID 141201649) is 3-(1,3-dioxol-2-yl)-2,4-difluoroaniline.
What is the SMILES notation for 3-(1,3-dioxol-2-yl)-2,4-difluoroaniline?
The canonical SMILES for 3-(1,3-dioxol-2-yl)-2,4-difluoroaniline is Nc1ccc(F)c(C2OC=CO2)c1F.
What is the InChIKey of 3-(1,3-dioxol-2-yl)-2,4-difluoroaniline?
The InChIKey is SFTLMIYHLYGBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO2/c10-5-1-2-6(12)8(11)7(5)9-13-3-4-14-9/h1-4,9H,12H2.
What are the key properties of 3-(1,3-dioxol-2-yl)-2,4-difluoroaniline?
3-(1,3-dioxol-2-yl)-2,4-difluoroaniline has a molecular weight of 199.16 g/mol, XLogP of 2.06, 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)-2,4-difluoroaniline is sourced from PubChem (CID 141201649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).