8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one

C16H18F3NO — CID 155566250

IUPAC8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO/c17-16(18,19)12-3-1-11(2-4-12)7-8-20-13-5-6-14(20)10-15(21)9-13/h1-4,13-14H,5-10H2
InChIKeyAOEXBMYHDDUFNM-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.44
Rot. Bonds3

About 8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one

8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 155566250) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is 8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID155566250
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO/c17-16(18,19)12-3-1-11(2-4-12)7-8-20-13-5-6-14(20)10-15(21)9-13/h1-4,13-14H,5-10H2
InChIKeyAOEXBMYHDDUFNM-UHFFFAOYSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one (CID 155566250) is 8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(C1)N2CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is AOEXBMYHDDUFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO/c17-16(18,19)12-3-1-11(2-4-12)7-8-20-13-5-6-14(20)10-15(21)9-13/h1-4,13-14H,5-10H2.
What are the key properties of 8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one?
8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 297.32 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 155566250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).