4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde

C13H16FNO — CID 60973753

IUPAC4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde
SMILESCCC1CCCN1c1ccc(C=O)cc1F
InChIInChI=1S/C13H16FNO/c1-2-11-4-3-7-15(11)13-6-5-10(9-16)8-12(13)14/h5-6,8-9,11H,2-4,7H2,1H3
InChIKeyWFZMWNHYHSRWCR-UHFFFAOYSA-N
MW221.28 g/mol
LogP3.02
Rot. Bonds3

About 4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde

4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde (PubChem CID 60973753) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde
PubChem CID60973753
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde
SMILESCCC1CCCN1c1ccc(C=O)cc1F
InChIInChI=1S/C13H16FNO/c1-2-11-4-3-7-15(11)13-6-5-10(9-16)8-12(13)14/h5-6,8-9,11H,2-4,7H2,1H3
InChIKeyWFZMWNHYHSRWCR-UHFFFAOYSA-N
XLogP3.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 53.02
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-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde?
The IUPAC name of 4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde (CID 60973753) is 4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde.
What is the SMILES notation for 4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde?
The canonical SMILES for 4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde is CCC1CCCN1c1ccc(C=O)cc1F.
What is the InChIKey of 4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde?
The InChIKey is WFZMWNHYHSRWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-2-11-4-3-7-15(11)13-6-5-10(9-16)8-12(13)14/h5-6,8-9,11H,2-4,7H2,1H3.
What are the key properties of 4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde?
4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde has a molecular weight of 221.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde is sourced from PubChem (CID 60973753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).