4-fluoro-N-(4-oxobutyl)-N-propylcyclohexa-1,5-diene-1-carboxamide

C14H20FNO2 — CID 172595561

IUPAC4-fluoro-N-(4-oxobutyl)-N-propylcyclohexa-1,5-diene-1-carboxamide
SMILESCCCN(CCCC=O)C(=O)C1=CCC(F)C=C1
InChIInChI=1S/C14H20FNO2/c1-2-9-16(10-3-4-11-17)14(18)12-5-7-13(15)8-6-12/h5-7,11,13H,2-4,8-10H2,1H3
InChIKeyYLNUBHHLBCDKDW-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.43
Rot. Bonds7

About 4-fluoro-N-(4-oxobutyl)-N-propylcyclohexa-1,5-diene-1-carboxamide

4-fluoro-N-(4-oxobutyl)-N-propylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 172595561) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-fluoro-N-(4-oxobutyl)-N-propylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(4-oxobutyl)-N-propylcyclohexa-1,5-diene-1-carboxamide
PubChem CID172595561
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name4-fluoro-N-(4-oxobutyl)-N-propylcyclohexa-1,5-diene-1-carboxamide
SMILESCCCN(CCCC=O)C(=O)C1=CCC(F)C=C1
InChIInChI=1S/C14H20FNO2/c1-2-9-16(10-3-4-11-17)14(18)12-5-7-13(15)8-6-12/h5-7,11,13H,2-4,8-10H2,1H3
InChIKeyYLNUBHHLBCDKDW-UHFFFAOYSA-N
XLogP2.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-oxobutyl)-N-propylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-fluoro-N-(4-oxobutyl)-N-propylcyclohexa-1,5-diene-1-carboxamide (CID 172595561) is 4-fluoro-N-(4-oxobutyl)-N-propylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-fluoro-N-(4-oxobutyl)-N-propylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-fluoro-N-(4-oxobutyl)-N-propylcyclohexa-1,5-diene-1-carboxamide is CCCN(CCCC=O)C(=O)C1=CCC(F)C=C1.
What is the InChIKey of 4-fluoro-N-(4-oxobutyl)-N-propylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is YLNUBHHLBCDKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-2-9-16(10-3-4-11-17)14(18)12-5-7-13(15)8-6-12/h5-7,11,13H,2-4,8-10H2,1H3.
What are the key properties of 4-fluoro-N-(4-oxobutyl)-N-propylcyclohexa-1,5-diene-1-carboxamide?
4-fluoro-N-(4-oxobutyl)-N-propylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 253.32 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-oxobutyl)-N-propylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 172595561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).