4-(3,5-difluorocyclohexa-1,3-dien-1-yl)-3-(methylamino)butan-2-one

C11H15F2NO — CID 163920386

IUPAC4-(3,5-difluorocyclohexa-1,3-dien-1-yl)-3-(methylamino)butan-2-one
SMILESCNC(CC1=CC(F)=CC(F)C1)C(C)=O
InChIInChI=1S/C11H15F2NO/c1-7(15)11(14-2)5-8-3-9(12)6-10(13)4-8/h3,6,10-11,14H,4-5H2,1-2H3
InChIKeyQZXXFRXZCFCZDI-UHFFFAOYSA-N
MW215.24 g/mol
LogP2.08
Rot. Bonds4

About 4-(3,5-difluorocyclohexa-1,3-dien-1-yl)-3-(methylamino)butan-2-one

4-(3,5-difluorocyclohexa-1,3-dien-1-yl)-3-(methylamino)butan-2-one (PubChem CID 163920386) has the molecular formula C11H15F2NO and a molecular weight of 215.24 g/mol. Its IUPAC name is 4-(3,5-difluorocyclohexa-1,3-dien-1-yl)-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name4-(3,5-difluorocyclohexa-1,3-dien-1-yl)-3-(methylamino)butan-2-one
PubChem CID163920386
Molecular FormulaC11H15F2NO
Molecular Weight215.24 g/mol
Exact Mass215.11
IUPAC Name4-(3,5-difluorocyclohexa-1,3-dien-1-yl)-3-(methylamino)butan-2-one
SMILESCNC(CC1=CC(F)=CC(F)C1)C(C)=O
InChIInChI=1S/C11H15F2NO/c1-7(15)11(14-2)5-8-3-9(12)6-10(13)4-8/h3,6,10-11,14H,4-5H2,1-2H3
InChIKeyQZXXFRXZCFCZDI-UHFFFAOYSA-N
XLogP2.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorocyclohexa-1,3-dien-1-yl)-3-(methylamino)butan-2-one?
The IUPAC name of 4-(3,5-difluorocyclohexa-1,3-dien-1-yl)-3-(methylamino)butan-2-one (CID 163920386) is 4-(3,5-difluorocyclohexa-1,3-dien-1-yl)-3-(methylamino)butan-2-one.
What is the SMILES notation for 4-(3,5-difluorocyclohexa-1,3-dien-1-yl)-3-(methylamino)butan-2-one?
The canonical SMILES for 4-(3,5-difluorocyclohexa-1,3-dien-1-yl)-3-(methylamino)butan-2-one is CNC(CC1=CC(F)=CC(F)C1)C(C)=O.
What is the InChIKey of 4-(3,5-difluorocyclohexa-1,3-dien-1-yl)-3-(methylamino)butan-2-one?
The InChIKey is QZXXFRXZCFCZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO/c1-7(15)11(14-2)5-8-3-9(12)6-10(13)4-8/h3,6,10-11,14H,4-5H2,1-2H3.
What are the key properties of 4-(3,5-difluorocyclohexa-1,3-dien-1-yl)-3-(methylamino)butan-2-one?
4-(3,5-difluorocyclohexa-1,3-dien-1-yl)-3-(methylamino)butan-2-one has a molecular weight of 215.24 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorocyclohexa-1,3-dien-1-yl)-3-(methylamino)butan-2-one is sourced from PubChem (CID 163920386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).