2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylacetamide

C9H12FNO — CID 89285513

IUPAC2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylacetamide
SMILESCNC(=O)CC1C=CC(F)=CC1
InChIInChI=1S/C9H12FNO/c1-11-9(12)6-7-2-4-8(10)5-3-7/h2,4-5,7H,3,6H2,1H3,(H,11,12)
InChIKeyVSIODNSUXYSFJL-UHFFFAOYSA-N
MW169.20 g/mol
LogP1.55
Rot. Bonds2

About 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylacetamide

2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylacetamide (PubChem CID 89285513) has the molecular formula C9H12FNO and a molecular weight of 169.20 g/mol. Its IUPAC name is 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylacetamide
PubChem CID89285513
Molecular FormulaC9H12FNO
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC Name2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylacetamide
SMILESCNC(=O)CC1C=CC(F)=CC1
InChIInChI=1S/C9H12FNO/c1-11-9(12)6-7-2-4-8(10)5-3-7/h2,4-5,7H,3,6H2,1H3,(H,11,12)
InChIKeyVSIODNSUXYSFJL-UHFFFAOYSA-N
XLogP1.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylacetamide?
The IUPAC name of 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylacetamide (CID 89285513) is 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylacetamide?
The canonical SMILES for 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylacetamide is CNC(=O)CC1C=CC(F)=CC1.
What is the InChIKey of 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylacetamide?
The InChIKey is VSIODNSUXYSFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO/c1-11-9(12)6-7-2-4-8(10)5-3-7/h2,4-5,7H,3,6H2,1H3,(H,11,12).
What are the key properties of 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylacetamide?
2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylacetamide has a molecular weight of 169.20 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylacetamide is sourced from PubChem (CID 89285513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).