3-(3,4-difluorocyclohexa-1,5-dien-1-yl)-N-methoxy-N-methylprop-2-enamide

C11H13F2NO2 — CID 123501676

IUPAC3-(3,4-difluorocyclohexa-1,5-dien-1-yl)-N-methoxy-N-methylprop-2-enamide
SMILESCON(C)C(=O)C=CC1=CC(F)C(F)C=C1
InChIInChI=1S/C11H13F2NO2/c1-14(16-2)11(15)6-4-8-3-5-9(12)10(13)7-8/h3-7,9-10H,1-2H3
InChIKeyAPBRSSOVSHORNU-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.73
Rot. Bonds3

About 3-(3,4-difluorocyclohexa-1,5-dien-1-yl)-N-methoxy-N-methylprop-2-enamide

3-(3,4-difluorocyclohexa-1,5-dien-1-yl)-N-methoxy-N-methylprop-2-enamide (PubChem CID 123501676) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-(3,4-difluorocyclohexa-1,5-dien-1-yl)-N-methoxy-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-(3,4-difluorocyclohexa-1,5-dien-1-yl)-N-methoxy-N-methylprop-2-enamide
PubChem CID123501676
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name3-(3,4-difluorocyclohexa-1,5-dien-1-yl)-N-methoxy-N-methylprop-2-enamide
SMILESCON(C)C(=O)C=CC1=CC(F)C(F)C=C1
InChIInChI=1S/C11H13F2NO2/c1-14(16-2)11(15)6-4-8-3-5-9(12)10(13)7-8/h3-7,9-10H,1-2H3
InChIKeyAPBRSSOVSHORNU-UHFFFAOYSA-N
XLogP1.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorocyclohexa-1,5-dien-1-yl)-N-methoxy-N-methylprop-2-enamide?
The IUPAC name of 3-(3,4-difluorocyclohexa-1,5-dien-1-yl)-N-methoxy-N-methylprop-2-enamide (CID 123501676) is 3-(3,4-difluorocyclohexa-1,5-dien-1-yl)-N-methoxy-N-methylprop-2-enamide.
What is the SMILES notation for 3-(3,4-difluorocyclohexa-1,5-dien-1-yl)-N-methoxy-N-methylprop-2-enamide?
The canonical SMILES for 3-(3,4-difluorocyclohexa-1,5-dien-1-yl)-N-methoxy-N-methylprop-2-enamide is CON(C)C(=O)C=CC1=CC(F)C(F)C=C1.
What is the InChIKey of 3-(3,4-difluorocyclohexa-1,5-dien-1-yl)-N-methoxy-N-methylprop-2-enamide?
The InChIKey is APBRSSOVSHORNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-14(16-2)11(15)6-4-8-3-5-9(12)10(13)7-8/h3-7,9-10H,1-2H3.
What are the key properties of 3-(3,4-difluorocyclohexa-1,5-dien-1-yl)-N-methoxy-N-methylprop-2-enamide?
3-(3,4-difluorocyclohexa-1,5-dien-1-yl)-N-methoxy-N-methylprop-2-enamide has a molecular weight of 229.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorocyclohexa-1,5-dien-1-yl)-N-methoxy-N-methylprop-2-enamide is sourced from PubChem (CID 123501676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).