5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline

C12H17FN2O — CID 19627158

IUPAC5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
SMILESNc1cc(F)ccc1OCCN1CCCC1
InChIInChI=1S/C12H17FN2O/c13-10-3-4-12(11(14)9-10)16-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8,14H2
InChIKeyKNQIIYCMJJNKCY-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.88
Rot. Bonds4

About 5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline

5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline (PubChem CID 19627158) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline.

Molecular Properties

Compound Name5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
PubChem CID19627158
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
SMILESNc1cc(F)ccc1OCCN1CCCC1
InChIInChI=1S/C12H17FN2O/c13-10-3-4-12(11(14)9-10)16-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8,14H2
InChIKeyKNQIIYCMJJNKCY-UHFFFAOYSA-N
XLogP1.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.88
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 5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline?
The IUPAC name of 5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline (CID 19627158) is 5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline.
What is the SMILES notation for 5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline?
The canonical SMILES for 5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline is Nc1cc(F)ccc1OCCN1CCCC1.
What is the InChIKey of 5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline?
The InChIKey is KNQIIYCMJJNKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c13-10-3-4-12(11(14)9-10)16-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8,14H2.
What are the key properties of 5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline?
5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline has a molecular weight of 224.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline is sourced from PubChem (CID 19627158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).