4-(2-fluoroethoxy)-N-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxamide

C11H14FNO3 — CID 143981406

IUPAC4-(2-fluoroethoxy)-N-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESO=CCNC(=O)C1C=CC(OCCF)=CC1
InChIInChI=1S/C11H14FNO3/c12-5-8-16-10-3-1-9(2-4-10)11(15)13-6-7-14/h1,3-4,7,9H,2,5-6,8H2,(H,13,15)
InChIKeyXBKKLNSJORSRRS-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.75
Rot. Bonds6

About 4-(2-fluoroethoxy)-N-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxamide

4-(2-fluoroethoxy)-N-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 143981406) has the molecular formula C11H14FNO3 and a molecular weight of 227.23 g/mol. Its IUPAC name is 4-(2-fluoroethoxy)-N-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name4-(2-fluoroethoxy)-N-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxamide
PubChem CID143981406
Molecular FormulaC11H14FNO3
Molecular Weight227.23 g/mol
Exact Mass227.10
IUPAC Name4-(2-fluoroethoxy)-N-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESO=CCNC(=O)C1C=CC(OCCF)=CC1
InChIInChI=1S/C11H14FNO3/c12-5-8-16-10-3-1-9(2-4-10)11(15)13-6-7-14/h1,3-4,7,9H,2,5-6,8H2,(H,13,15)
InChIKeyXBKKLNSJORSRRS-UHFFFAOYSA-N
XLogP0.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclopropoxy-6-fluoro-N-methylcyclohexa-2,4-dienecarboxamide
CID 72223706
N-[(2S)-1,5-dioxopentan-2-yl]-4-methoxycyclohexa-2,4-diene-1-carboxamide
CID 89169206
N-[(3-ethoxycyclohexa-2,4-dien-1-yl)methyl]acetamide
CID 155749588

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethoxy)-N-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 4-(2-fluoroethoxy)-N-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxamide (CID 143981406) is 4-(2-fluoroethoxy)-N-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 4-(2-fluoroethoxy)-N-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 4-(2-fluoroethoxy)-N-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxamide is O=CCNC(=O)C1C=CC(OCCF)=CC1.
What is the InChIKey of 4-(2-fluoroethoxy)-N-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is XBKKLNSJORSRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c12-5-8-16-10-3-1-9(2-4-10)11(15)13-6-7-14/h1,3-4,7,9H,2,5-6,8H2,(H,13,15).
What are the key properties of 4-(2-fluoroethoxy)-N-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxamide?
4-(2-fluoroethoxy)-N-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 227.23 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethoxy)-N-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 143981406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).