3-fluoro-4-pyrrolidin-1-ylbenzaldehyde

C11H12FNO — CID 1081818

IUPAC3-fluoro-4-pyrrolidin-1-ylbenzaldehyde
SMILESO=Cc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C11H12FNO/c12-10-7-9(8-14)3-4-11(10)13-5-1-2-6-13/h3-4,7-8H,1-2,5-6H2
InChIKeyDAPLSJXIJFYSAC-UHFFFAOYSA-N
MW193.22 g/mol
LogP2.24
Rot. Bonds2

About 3-fluoro-4-pyrrolidin-1-ylbenzaldehyde

3-fluoro-4-pyrrolidin-1-ylbenzaldehyde (PubChem CID 1081818) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is 3-fluoro-4-pyrrolidin-1-ylbenzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-pyrrolidin-1-ylbenzaldehyde
PubChem CID1081818
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name3-fluoro-4-pyrrolidin-1-ylbenzaldehyde
SMILESO=Cc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C11H12FNO/c12-10-7-9(8-14)3-4-11(10)13-5-1-2-6-13/h3-4,7-8H,1-2,5-6H2
InChIKeyDAPLSJXIJFYSAC-UHFFFAOYSA-N
XLogP2.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 52.24
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 3-fluoro-4-pyrrolidin-1-ylbenzaldehyde?
The IUPAC name of 3-fluoro-4-pyrrolidin-1-ylbenzaldehyde (CID 1081818) is 3-fluoro-4-pyrrolidin-1-ylbenzaldehyde.
What is the SMILES notation for 3-fluoro-4-pyrrolidin-1-ylbenzaldehyde?
The canonical SMILES for 3-fluoro-4-pyrrolidin-1-ylbenzaldehyde is O=Cc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-pyrrolidin-1-ylbenzaldehyde?
The InChIKey is DAPLSJXIJFYSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO/c12-10-7-9(8-14)3-4-11(10)13-5-1-2-6-13/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 3-fluoro-4-pyrrolidin-1-ylbenzaldehyde?
3-fluoro-4-pyrrolidin-1-ylbenzaldehyde has a molecular weight of 193.22 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-pyrrolidin-1-ylbenzaldehyde is sourced from PubChem (CID 1081818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).