4-[1-fluoro-1-(1-methylpyrrolidin-3-yl)ethyl]aniline

C13H19FN2 — CID 115033493

IUPAC4-[1-fluoro-1-(1-methylpyrrolidin-3-yl)ethyl]aniline
SMILESCN1CCC(C(C)(F)c2ccc(N)cc2)C1
InChIInChI=1S/C13H19FN2/c1-13(14,11-7-8-16(2)9-11)10-3-5-12(15)6-4-10/h3-6,11H,7-9,15H2,1-2H3
InChIKeyYBOASEWYAMKYPJ-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.41
Rot. Bonds2

About 4-[1-fluoro-1-(1-methylpyrrolidin-3-yl)ethyl]aniline

4-[1-fluoro-1-(1-methylpyrrolidin-3-yl)ethyl]aniline (PubChem CID 115033493) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-[1-fluoro-1-(1-methylpyrrolidin-3-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[1-fluoro-1-(1-methylpyrrolidin-3-yl)ethyl]aniline
PubChem CID115033493
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name4-[1-fluoro-1-(1-methylpyrrolidin-3-yl)ethyl]aniline
SMILESCN1CCC(C(C)(F)c2ccc(N)cc2)C1
InChIInChI=1S/C13H19FN2/c1-13(14,11-7-8-16(2)9-11)10-3-5-12(15)6-4-10/h3-6,11H,7-9,15H2,1-2H3
InChIKeyYBOASEWYAMKYPJ-UHFFFAOYSA-N
XLogP2.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-fluoro-1-(1-methylpyrrolidin-3-yl)ethyl]aniline?
The IUPAC name of 4-[1-fluoro-1-(1-methylpyrrolidin-3-yl)ethyl]aniline (CID 115033493) is 4-[1-fluoro-1-(1-methylpyrrolidin-3-yl)ethyl]aniline.
What is the SMILES notation for 4-[1-fluoro-1-(1-methylpyrrolidin-3-yl)ethyl]aniline?
The canonical SMILES for 4-[1-fluoro-1-(1-methylpyrrolidin-3-yl)ethyl]aniline is CN1CCC(C(C)(F)c2ccc(N)cc2)C1.
What is the InChIKey of 4-[1-fluoro-1-(1-methylpyrrolidin-3-yl)ethyl]aniline?
The InChIKey is YBOASEWYAMKYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-13(14,11-7-8-16(2)9-11)10-3-5-12(15)6-4-10/h3-6,11H,7-9,15H2,1-2H3.
What are the key properties of 4-[1-fluoro-1-(1-methylpyrrolidin-3-yl)ethyl]aniline?
4-[1-fluoro-1-(1-methylpyrrolidin-3-yl)ethyl]aniline has a molecular weight of 222.31 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-fluoro-1-(1-methylpyrrolidin-3-yl)ethyl]aniline is sourced from PubChem (CID 115033493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).