3-butan-2-yl-6-fluoro-N,N-dimethylcyclohexa-2,4-diene-1-carboxamide

C13H20FNO — CID 171523066

IUPAC3-butan-2-yl-6-fluoro-N,N-dimethylcyclohexa-2,4-diene-1-carboxamide
SMILESCCC(C)C1=CC(C(=O)N(C)C)C(F)C=C1
InChIInChI=1S/C13H20FNO/c1-5-9(2)10-6-7-12(14)11(8-10)13(16)15(3)4/h6-9,11-12H,5H2,1-4H3
InChIKeyAMCOBSIPRRDCFJ-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.57
Rot. Bonds3

About 3-butan-2-yl-6-fluoro-N,N-dimethylcyclohexa-2,4-diene-1-carboxamide

3-butan-2-yl-6-fluoro-N,N-dimethylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 171523066) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-butan-2-yl-6-fluoro-N,N-dimethylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name3-butan-2-yl-6-fluoro-N,N-dimethylcyclohexa-2,4-diene-1-carboxamide
PubChem CID171523066
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name3-butan-2-yl-6-fluoro-N,N-dimethylcyclohexa-2,4-diene-1-carboxamide
SMILESCCC(C)C1=CC(C(=O)N(C)C)C(F)C=C1
InChIInChI=1S/C13H20FNO/c1-5-9(2)10-6-7-12(14)11(8-10)13(16)15(3)4/h6-9,11-12H,5H2,1-4H3
InChIKeyAMCOBSIPRRDCFJ-UHFFFAOYSA-N
XLogP2.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-fluoro-N,N-dimethylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 3-butan-2-yl-6-fluoro-N,N-dimethylcyclohexa-2,4-diene-1-carboxamide (CID 171523066) is 3-butan-2-yl-6-fluoro-N,N-dimethylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 3-butan-2-yl-6-fluoro-N,N-dimethylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 3-butan-2-yl-6-fluoro-N,N-dimethylcyclohexa-2,4-diene-1-carboxamide is CCC(C)C1=CC(C(=O)N(C)C)C(F)C=C1.
What is the InChIKey of 3-butan-2-yl-6-fluoro-N,N-dimethylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is AMCOBSIPRRDCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO/c1-5-9(2)10-6-7-12(14)11(8-10)13(16)15(3)4/h6-9,11-12H,5H2,1-4H3.
What are the key properties of 3-butan-2-yl-6-fluoro-N,N-dimethylcyclohexa-2,4-diene-1-carboxamide?
3-butan-2-yl-6-fluoro-N,N-dimethylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 225.31 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-fluoro-N,N-dimethylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 171523066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).