2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde

C15H20FNO — CID 114067148

IUPAC2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde
SMILESCCC1(CC)CCN(c2c(F)cccc2C=O)C1
InChIInChI=1S/C15H20FNO/c1-3-15(4-2)8-9-17(11-15)14-12(10-18)6-5-7-13(14)16/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyMKWSKKGGPJWJFX-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.65
Rot. Bonds4

About 2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde

2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde (PubChem CID 114067148) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde.

Molecular Properties

Compound Name2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde
PubChem CID114067148
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Name2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde
SMILESCCC1(CC)CCN(c2c(F)cccc2C=O)C1
InChIInChI=1S/C15H20FNO/c1-3-15(4-2)8-9-17(11-15)14-12(10-18)6-5-7-13(14)16/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyMKWSKKGGPJWJFX-UHFFFAOYSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde?
The IUPAC name of 2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde (CID 114067148) is 2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde.
What is the SMILES notation for 2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde?
The canonical SMILES for 2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde is CCC1(CC)CCN(c2c(F)cccc2C=O)C1.
What is the InChIKey of 2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde?
The InChIKey is MKWSKKGGPJWJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO/c1-3-15(4-2)8-9-17(11-15)14-12(10-18)6-5-7-13(14)16/h5-7,10H,3-4,8-9,11H2,1-2H3.
What are the key properties of 2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde?
2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde has a molecular weight of 249.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde is sourced from PubChem (CID 114067148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).