4-(2,5-dimethylpyrrolidin-1-yl)-3-fluoroaniline

C12H17FN2 — CID 59204935

IUPAC4-(2,5-dimethylpyrrolidin-1-yl)-3-fluoroaniline
SMILESCC1CCC(C)N1c1ccc(N)cc1F
InChIInChI=1S/C12H17FN2/c1-8-3-4-9(2)15(8)12-6-5-10(14)7-11(12)13/h5-9H,3-4,14H2,1-2H3
InChIKeyBYBAGQYDKUHBMM-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.79
Rot. Bonds1

About 4-(2,5-dimethylpyrrolidin-1-yl)-3-fluoroaniline

4-(2,5-dimethylpyrrolidin-1-yl)-3-fluoroaniline (PubChem CID 59204935) has the molecular formula C12H17FN2 and a molecular weight of 208.28 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrolidin-1-yl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrolidin-1-yl)-3-fluoroaniline
PubChem CID59204935
Molecular FormulaC12H17FN2
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC Name4-(2,5-dimethylpyrrolidin-1-yl)-3-fluoroaniline
SMILESCC1CCC(C)N1c1ccc(N)cc1F
InChIInChI=1S/C12H17FN2/c1-8-3-4-9(2)15(8)12-6-5-10(14)7-11(12)13/h5-9H,3-4,14H2,1-2H3
InChIKeyBYBAGQYDKUHBMM-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 4-(2,5-dimethylpyrrolidin-1-yl)-3-fluoroaniline?
The IUPAC name of 4-(2,5-dimethylpyrrolidin-1-yl)-3-fluoroaniline (CID 59204935) is 4-(2,5-dimethylpyrrolidin-1-yl)-3-fluoroaniline.
What is the SMILES notation for 4-(2,5-dimethylpyrrolidin-1-yl)-3-fluoroaniline?
The canonical SMILES for 4-(2,5-dimethylpyrrolidin-1-yl)-3-fluoroaniline is CC1CCC(C)N1c1ccc(N)cc1F.
What is the InChIKey of 4-(2,5-dimethylpyrrolidin-1-yl)-3-fluoroaniline?
The InChIKey is BYBAGQYDKUHBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2/c1-8-3-4-9(2)15(8)12-6-5-10(14)7-11(12)13/h5-9H,3-4,14H2,1-2H3.
What are the key properties of 4-(2,5-dimethylpyrrolidin-1-yl)-3-fluoroaniline?
4-(2,5-dimethylpyrrolidin-1-yl)-3-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 4-(2,5-dimethylpyrrolidin-1-yl)-3-fluoroaniline is sourced from PubChem (CID 59204935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).