4,4,4-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one

C12H18F3NOS — CID 90616020

IUPAC4,4,4-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one
SMILESCSC1CC2CCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C12H18F3NOS/c1-18-10-6-8-2-3-9(7-10)16(8)11(17)4-5-12(13,14)15/h8-10H,2-7H2,1H3
InChIKeyMPHCHEREJYDXMP-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.21
Rot. Bonds3

About 4,4,4-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one

4,4,4-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one (PubChem CID 90616020) has the molecular formula C12H18F3NOS and a molecular weight of 281.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one
PubChem CID90616020
Molecular FormulaC12H18F3NOS
Molecular Weight281.34 g/mol
Exact Mass281.11
IUPAC Name4,4,4-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one
SMILESCSC1CC2CCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C12H18F3NOS/c1-18-10-6-8-2-3-9(7-10)16(8)11(17)4-5-12(13,14)15/h8-10H,2-7H2,1H3
InChIKeyMPHCHEREJYDXMP-UHFFFAOYSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one (CID 90616020) is 4,4,4-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one is CSC1CC2CCC(C1)N2C(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one?
The InChIKey is MPHCHEREJYDXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NOS/c1-18-10-6-8-2-3-9(7-10)16(8)11(17)4-5-12(13,14)15/h8-10H,2-7H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one?
4,4,4-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one has a molecular weight of 281.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one is sourced from PubChem (CID 90616020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).