4-(2,5-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzaldehyde

C14H16FNO2 — CID 87553068

IUPAC4-(2,5-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzaldehyde
SMILESCC1CCC(C)N1C(=O)c1ccc(C=O)c(F)c1
InChIInChI=1S/C14H16FNO2/c1-9-3-4-10(2)16(9)14(18)11-5-6-12(8-17)13(15)7-11/h5-10H,3-4H2,1-2H3
InChIKeyADUQSQTXMASHSY-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.65
Rot. Bonds2

About 4-(2,5-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzaldehyde

4-(2,5-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzaldehyde (PubChem CID 87553068) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzaldehyde.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzaldehyde
PubChem CID87553068
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name4-(2,5-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzaldehyde
SMILESCC1CCC(C)N1C(=O)c1ccc(C=O)c(F)c1
InChIInChI=1S/C14H16FNO2/c1-9-3-4-10(2)16(9)14(18)11-5-6-12(8-17)13(15)7-11/h5-10H,3-4H2,1-2H3
InChIKeyADUQSQTXMASHSY-UHFFFAOYSA-N
XLogP2.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.65
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 4-(2,5-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzaldehyde?
The IUPAC name of 4-(2,5-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzaldehyde (CID 87553068) is 4-(2,5-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzaldehyde.
What is the SMILES notation for 4-(2,5-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzaldehyde?
The canonical SMILES for 4-(2,5-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzaldehyde is CC1CCC(C)N1C(=O)c1ccc(C=O)c(F)c1.
What is the InChIKey of 4-(2,5-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzaldehyde?
The InChIKey is ADUQSQTXMASHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-9-3-4-10(2)16(9)14(18)11-5-6-12(8-17)13(15)7-11/h5-10H,3-4H2,1-2H3.
What are the key properties of 4-(2,5-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzaldehyde?
4-(2,5-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzaldehyde has a molecular weight of 249.28 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzaldehyde is sourced from PubChem (CID 87553068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).