3-fluoro-4-(2-pyrrolidin-1-ylethyl)aniline

C12H17FN2 — CID 58236916

IUPAC3-fluoro-4-(2-pyrrolidin-1-ylethyl)aniline
SMILESNc1ccc(CCN2CCCC2)c(F)c1
InChIInChI=1S/C12H17FN2/c13-12-9-11(14)4-3-10(12)5-8-15-6-1-2-7-15/h3-4,9H,1-2,5-8,14H2
InChIKeyXXEMUOBZVFPHBV-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.05
Rot. Bonds3

About 3-fluoro-4-(2-pyrrolidin-1-ylethyl)aniline

3-fluoro-4-(2-pyrrolidin-1-ylethyl)aniline (PubChem CID 58236916) has the molecular formula C12H17FN2 and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-fluoro-4-(2-pyrrolidin-1-ylethyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(2-pyrrolidin-1-ylethyl)aniline
PubChem CID58236916
Molecular FormulaC12H17FN2
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC Name3-fluoro-4-(2-pyrrolidin-1-ylethyl)aniline
SMILESNc1ccc(CCN2CCCC2)c(F)c1
InChIInChI=1S/C12H17FN2/c13-12-9-11(14)4-3-10(12)5-8-15-6-1-2-7-15/h3-4,9H,1-2,5-8,14H2
InChIKeyXXEMUOBZVFPHBV-UHFFFAOYSA-N
XLogP2.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.05
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 3-fluoro-4-(2-pyrrolidin-1-ylethyl)aniline?
The IUPAC name of 3-fluoro-4-(2-pyrrolidin-1-ylethyl)aniline (CID 58236916) is 3-fluoro-4-(2-pyrrolidin-1-ylethyl)aniline.
What is the SMILES notation for 3-fluoro-4-(2-pyrrolidin-1-ylethyl)aniline?
The canonical SMILES for 3-fluoro-4-(2-pyrrolidin-1-ylethyl)aniline is Nc1ccc(CCN2CCCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-pyrrolidin-1-ylethyl)aniline?
The InChIKey is XXEMUOBZVFPHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2/c13-12-9-11(14)4-3-10(12)5-8-15-6-1-2-7-15/h3-4,9H,1-2,5-8,14H2.
What are the key properties of 3-fluoro-4-(2-pyrrolidin-1-ylethyl)aniline?
3-fluoro-4-(2-pyrrolidin-1-ylethyl)aniline has a molecular weight of 208.28 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-pyrrolidin-1-ylethyl)aniline is sourced from PubChem (CID 58236916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).