5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde

C12H14FNO — CID 974356

IUPAC5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde
SMILESCc1cc(N2CCCC2)c(F)cc1C=O
InChIInChI=1S/C12H14FNO/c1-9-6-12(14-4-2-3-5-14)11(13)7-10(9)8-15/h6-8H,2-5H2,1H3
InChIKeyJXZONLCMWVRBJT-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.55
Rot. Bonds2

About 5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde

5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde (PubChem CID 974356) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde
PubChem CID974356
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde
SMILESCc1cc(N2CCCC2)c(F)cc1C=O
InChIInChI=1S/C12H14FNO/c1-9-6-12(14-4-2-3-5-14)11(13)7-10(9)8-15/h6-8H,2-5H2,1H3
InChIKeyJXZONLCMWVRBJT-UHFFFAOYSA-N
XLogP2.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.55
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 5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde?
The IUPAC name of 5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde (CID 974356) is 5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde.
What is the SMILES notation for 5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde?
The canonical SMILES for 5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde is Cc1cc(N2CCCC2)c(F)cc1C=O.
What is the InChIKey of 5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde?
The InChIKey is JXZONLCMWVRBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-9-6-12(14-4-2-3-5-14)11(13)7-10(9)8-15/h6-8H,2-5H2,1H3.
What are the key properties of 5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde?
5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde has a molecular weight of 207.25 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde is sourced from PubChem (CID 974356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).