2-(3,4-dimethoxypyrrolidin-1-yl)-4,6-difluoroaniline

C12H16F2N2O2 — CID 103530569

IUPAC2-(3,4-dimethoxypyrrolidin-1-yl)-4,6-difluoroaniline
SMILESCOC1CN(c2cc(F)cc(F)c2N)CC1OC
InChIInChI=1S/C12H16F2N2O2/c1-17-10-5-16(6-11(10)18-2)9-4-7(13)3-8(14)12(9)15/h3-4,10-11H,5-6,15H2,1-2H3
InChIKeyKVFOLJBOCNURMP-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.40
Rot. Bonds3

About 2-(3,4-dimethoxypyrrolidin-1-yl)-4,6-difluoroaniline

2-(3,4-dimethoxypyrrolidin-1-yl)-4,6-difluoroaniline (PubChem CID 103530569) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-(3,4-dimethoxypyrrolidin-1-yl)-4,6-difluoroaniline.

Molecular Properties

Compound Name2-(3,4-dimethoxypyrrolidin-1-yl)-4,6-difluoroaniline
PubChem CID103530569
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name2-(3,4-dimethoxypyrrolidin-1-yl)-4,6-difluoroaniline
SMILESCOC1CN(c2cc(F)cc(F)c2N)CC1OC
InChIInChI=1S/C12H16F2N2O2/c1-17-10-5-16(6-11(10)18-2)9-4-7(13)3-8(14)12(9)15/h3-4,10-11H,5-6,15H2,1-2H3
InChIKeyKVFOLJBOCNURMP-UHFFFAOYSA-N
XLogP1.40
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxypyrrolidin-1-yl)-4-fluoro-5-iodoaniline
CID 103530646
2,4-difluoro-6-piperidin-1-ylaniline
CID 115506411
2-(4-ethyl-3-methylpiperazin-1-yl)-4,6-difluoroaniline
CID 115507002
1-[1-(2-amino-3,5-difluorophenyl)pyrrolidin-3-yl]ethanol
CID 112624251
4-(2-amino-3,5-difluorophenyl)-1-methylpiperazin-2-one
CID 113325320
2-[4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorophenyl]ethanamine
CID 103540653
2,4-difluoro-6-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 115506976
2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,6-difluoroaniline
CID 113325166
6-(3,4-dimethoxypyrrolidin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 103530636
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
1-[2-(3,4-dimethoxypyrrolidin-1-yl)-6-fluorophenyl]ethanamine
CID 103534523
2,4-difluoro-6-(1,4-oxazepan-4-yl)aniline
CID 115506948

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)-4,6-difluoroaniline?
The IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)-4,6-difluoroaniline (CID 103530569) is 2-(3,4-dimethoxypyrrolidin-1-yl)-4,6-difluoroaniline.
What is the SMILES notation for 2-(3,4-dimethoxypyrrolidin-1-yl)-4,6-difluoroaniline?
The canonical SMILES for 2-(3,4-dimethoxypyrrolidin-1-yl)-4,6-difluoroaniline is COC1CN(c2cc(F)cc(F)c2N)CC1OC.
What is the InChIKey of 2-(3,4-dimethoxypyrrolidin-1-yl)-4,6-difluoroaniline?
The InChIKey is KVFOLJBOCNURMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-17-10-5-16(6-11(10)18-2)9-4-7(13)3-8(14)12(9)15/h3-4,10-11H,5-6,15H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxypyrrolidin-1-yl)-4,6-difluoroaniline?
2-(3,4-dimethoxypyrrolidin-1-yl)-4,6-difluoroaniline has a molecular weight of 258.27 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxypyrrolidin-1-yl)-4,6-difluoroaniline is sourced from PubChem (CID 103530569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).