8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one

C14H13ClF3NO — CID 62739434

IUPAC8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C14H13ClF3NO/c15-12-3-1-2-11(14(16,17)18)13(12)19-8-4-5-9(19)7-10(20)6-8/h1-3,8-9H,4-7H2
InChIKeySIDNRFNWNTYGNN-UHFFFAOYSA-N
MW303.71 g/mol
LogP4.06
Rot. Bonds1

About 8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one

8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 62739434) has the molecular formula C14H13ClF3NO and a molecular weight of 303.71 g/mol. Its IUPAC name is 8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID62739434
Molecular FormulaC14H13ClF3NO
Molecular Weight303.71 g/mol
Exact Mass303.06
IUPAC Name8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C14H13ClF3NO/c15-12-3-1-2-11(14(16,17)18)13(12)19-8-4-5-9(19)7-10(20)6-8/h1-3,8-9H,4-7H2
InChIKeySIDNRFNWNTYGNN-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one (CID 62739434) is 8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(C1)N2c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is SIDNRFNWNTYGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NO/c15-12-3-1-2-11(14(16,17)18)13(12)19-8-4-5-9(19)7-10(20)6-8/h1-3,8-9H,4-7H2.
What are the key properties of 8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one?
8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 303.71 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 62739434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).