5-fluoro-6-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carbaldehyde

C11H14FNO — CID 166683193

IUPAC5-fluoro-6-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carbaldehyde
SMILESO=CC1=CCCC(F)=C1N1CCCC1
InChIInChI=1S/C11H14FNO/c12-10-5-3-4-9(8-14)11(10)13-6-1-2-7-13/h4,8H,1-3,5-7H2
InChIKeyNHDLVIFFZZWNMP-UHFFFAOYSA-N
MW195.24 g/mol
LogP2.18
Rot. Bonds2

About 5-fluoro-6-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carbaldehyde

5-fluoro-6-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 166683193) has the molecular formula C11H14FNO and a molecular weight of 195.24 g/mol. Its IUPAC name is 5-fluoro-6-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-6-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carbaldehyde
PubChem CID166683193
Molecular FormulaC11H14FNO
Molecular Weight195.24 g/mol
Exact Mass195.11
IUPAC Name5-fluoro-6-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carbaldehyde
SMILESO=CC1=CCCC(F)=C1N1CCCC1
InChIInChI=1S/C11H14FNO/c12-10-5-3-4-9(8-14)11(10)13-6-1-2-7-13/h4,8H,1-3,5-7H2
InChIKeyNHDLVIFFZZWNMP-UHFFFAOYSA-N
XLogP2.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.18
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-6-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 5-fluoro-6-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carbaldehyde (CID 166683193) is 5-fluoro-6-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 5-fluoro-6-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 5-fluoro-6-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carbaldehyde is O=CC1=CCCC(F)=C1N1CCCC1.
What is the InChIKey of 5-fluoro-6-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is NHDLVIFFZZWNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO/c12-10-5-3-4-9(8-14)11(10)13-6-1-2-7-13/h4,8H,1-3,5-7H2.
What are the key properties of 5-fluoro-6-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carbaldehyde?
5-fluoro-6-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 195.24 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 166683193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).