ethane;4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one

C14H22F3NO — CID 145332364

IUPACethane;4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one
SMILESCC.CC1=CC2CCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C12H16F3NO.C2H6/c1-8-6-9-2-3-10(7-8)16(9)11(17)4-5-12(13,14)15;1-2/h6,9-10H,2-5,7H2,1H3;1-2H3
InChIKeyCWPQHMYHGHUXCX-UHFFFAOYSA-N
MW277.33 g/mol
LogP4.06
Rot. Bonds2

About ethane;4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one

ethane;4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one (PubChem CID 145332364) has the molecular formula C14H22F3NO and a molecular weight of 277.33 g/mol. Its IUPAC name is ethane;4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one.

Molecular Properties

Compound Nameethane;4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one
PubChem CID145332364
Molecular FormulaC14H22F3NO
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Nameethane;4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one
SMILESCC.CC1=CC2CCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C12H16F3NO.C2H6/c1-8-6-9-2-3-10(7-8)16(9)11(17)4-5-12(13,14)15;1-2/h6,9-10H,2-5,7H2,1H3;1-2H3
InChIKeyCWPQHMYHGHUXCX-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one?
The IUPAC name of ethane;4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one (CID 145332364) is ethane;4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one.
What is the SMILES notation for ethane;4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one?
The canonical SMILES for ethane;4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one is CC.CC1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.
What is the InChIKey of ethane;4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one?
The InChIKey is CWPQHMYHGHUXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO.C2H6/c1-8-6-9-2-3-10(7-8)16(9)11(17)4-5-12(13,14)15;1-2/h6,9-10H,2-5,7H2,1H3;1-2H3.
What are the key properties of ethane;4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one?
ethane;4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one has a molecular weight of 277.33 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one is sourced from PubChem (CID 145332364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).