3-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline

C12H17FN2 — CID 175186271

IUPAC3-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline
SMILESCC1(C)CCCN1c1cccc(N)c1F
InChIInChI=1S/C12H17FN2/c1-12(2)7-4-8-15(12)10-6-3-5-9(14)11(10)13/h3,5-6H,4,7-8,14H2,1-2H3
InChIKeyAHRWCOSYYQLUDR-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.79
Rot. Bonds1

About 3-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline

3-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline (PubChem CID 175186271) has the molecular formula C12H17FN2 and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline.

Molecular Properties

Compound Name3-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline
PubChem CID175186271
Molecular FormulaC12H17FN2
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC Name3-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline
SMILESCC1(C)CCCN1c1cccc(N)c1F
InChIInChI=1S/C12H17FN2/c1-12(2)7-4-8-15(12)10-6-3-5-9(14)11(10)13/h3,5-6H,4,7-8,14H2,1-2H3
InChIKeyAHRWCOSYYQLUDR-UHFFFAOYSA-N
XLogP2.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.79
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-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline?
The IUPAC name of 3-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline (CID 175186271) is 3-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline.
What is the SMILES notation for 3-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline?
The canonical SMILES for 3-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline is CC1(C)CCCN1c1cccc(N)c1F.
What is the InChIKey of 3-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline?
The InChIKey is AHRWCOSYYQLUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2/c1-12(2)7-4-8-15(12)10-6-3-5-9(14)11(10)13/h3,5-6H,4,7-8,14H2,1-2H3.
What are the key properties of 3-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline?
3-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline has a molecular weight of 208.28 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline is sourced from PubChem (CID 175186271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).