1-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one

C11H16FNO — CID 156874513

IUPAC1-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)C1=CCC(F)C=C1
InChIInChI=1S/C11H16FNO/c1-13-8-2-3-11(14)9-4-6-10(12)7-5-9/h4-6,10,13H,2-3,7-8H2,1H3
InChIKeyNQIOHGYYGQXJNI-UHFFFAOYSA-N
MW197.25 g/mol
LogP1.78
Rot. Bonds5

About 1-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one

1-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one (PubChem CID 156874513) has the molecular formula C11H16FNO and a molecular weight of 197.25 g/mol. Its IUPAC name is 1-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one
PubChem CID156874513
Molecular FormulaC11H16FNO
Molecular Weight197.25 g/mol
Exact Mass197.12
IUPAC Name1-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)C1=CCC(F)C=C1
InChIInChI=1S/C11H16FNO/c1-13-8-2-3-11(14)9-4-6-10(12)7-5-9/h4-6,10,13H,2-3,7-8H2,1H3
InChIKeyNQIOHGYYGQXJNI-UHFFFAOYSA-N
XLogP1.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one?
The IUPAC name of 1-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one (CID 156874513) is 1-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one?
The canonical SMILES for 1-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one is CNCCCC(=O)C1=CCC(F)C=C1.
What is the InChIKey of 1-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one?
The InChIKey is NQIOHGYYGQXJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO/c1-13-8-2-3-11(14)9-4-6-10(12)7-5-9/h4-6,10,13H,2-3,7-8H2,1H3.
What are the key properties of 1-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one?
1-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one has a molecular weight of 197.25 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one is sourced from PubChem (CID 156874513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).