2-(3,4-dimethoxypyrrolidin-1-yl)-4-fluoro-5-iodoaniline

C12H16FIN2O2 — CID 103530646

IUPAC2-(3,4-dimethoxypyrrolidin-1-yl)-4-fluoro-5-iodoaniline
SMILESCOC1CN(c2cc(F)c(I)cc2N)CC1OC
InChIInChI=1S/C12H16FIN2O2/c1-17-11-5-16(6-12(11)18-2)10-3-7(13)8(14)4-9(10)15/h3-4,11-12H,5-6,15H2,1-2H3
InChIKeyXKTHRRCUDORPAV-UHFFFAOYSA-N
MW366.17 g/mol
LogP1.86
Rot. Bonds3

About 2-(3,4-dimethoxypyrrolidin-1-yl)-4-fluoro-5-iodoaniline

2-(3,4-dimethoxypyrrolidin-1-yl)-4-fluoro-5-iodoaniline (PubChem CID 103530646) has the molecular formula C12H16FIN2O2 and a molecular weight of 366.17 g/mol. Its IUPAC name is 2-(3,4-dimethoxypyrrolidin-1-yl)-4-fluoro-5-iodoaniline.

Molecular Properties

Compound Name2-(3,4-dimethoxypyrrolidin-1-yl)-4-fluoro-5-iodoaniline
PubChem CID103530646
Molecular FormulaC12H16FIN2O2
Molecular Weight366.17 g/mol
Exact Mass366.02
IUPAC Name2-(3,4-dimethoxypyrrolidin-1-yl)-4-fluoro-5-iodoaniline
SMILESCOC1CN(c2cc(F)c(I)cc2N)CC1OC
InChIInChI=1S/C12H16FIN2O2/c1-17-11-5-16(6-12(11)18-2)10-3-7(13)8(14)4-9(10)15/h3-4,11-12H,5-6,15H2,1-2H3
InChIKeyXKTHRRCUDORPAV-UHFFFAOYSA-N
XLogP1.86
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)-4-fluoro-5-iodoaniline?
The IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)-4-fluoro-5-iodoaniline (CID 103530646) is 2-(3,4-dimethoxypyrrolidin-1-yl)-4-fluoro-5-iodoaniline.
What is the SMILES notation for 2-(3,4-dimethoxypyrrolidin-1-yl)-4-fluoro-5-iodoaniline?
The canonical SMILES for 2-(3,4-dimethoxypyrrolidin-1-yl)-4-fluoro-5-iodoaniline is COC1CN(c2cc(F)c(I)cc2N)CC1OC.
What is the InChIKey of 2-(3,4-dimethoxypyrrolidin-1-yl)-4-fluoro-5-iodoaniline?
The InChIKey is XKTHRRCUDORPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FIN2O2/c1-17-11-5-16(6-12(11)18-2)10-3-7(13)8(14)4-9(10)15/h3-4,11-12H,5-6,15H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxypyrrolidin-1-yl)-4-fluoro-5-iodoaniline?
2-(3,4-dimethoxypyrrolidin-1-yl)-4-fluoro-5-iodoaniline has a molecular weight of 366.17 g/mol, XLogP of 1.86, 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-fluoro-5-iodoaniline is sourced from PubChem (CID 103530646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).