8-[2-(4-chlorophenyl)ethyl]-3-(difluoromethylidene)-8-azabicyclo[3.2.1]octane

C16H18ClF2N — CID 155515532

IUPAC8-[2-(4-chlorophenyl)ethyl]-3-(difluoromethylidene)-8-azabicyclo[3.2.1]octane
SMILESFC(F)=C1CC2CCC(C1)N2CCc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClF2N/c17-13-3-1-11(2-4-13)7-8-20-14-5-6-15(20)10-12(9-14)16(18)19/h1-4,14-15H,5-10H2
InChIKeyMFRGMAZGYMEDKR-UHFFFAOYSA-N
MW297.78 g/mol
LogP4.66
Rot. Bonds3

About 8-[2-(4-chlorophenyl)ethyl]-3-(difluoromethylidene)-8-azabicyclo[3.2.1]octane

8-[2-(4-chlorophenyl)ethyl]-3-(difluoromethylidene)-8-azabicyclo[3.2.1]octane (PubChem CID 155515532) has the molecular formula C16H18ClF2N and a molecular weight of 297.78 g/mol. Its IUPAC name is 8-[2-(4-chlorophenyl)ethyl]-3-(difluoromethylidene)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[2-(4-chlorophenyl)ethyl]-3-(difluoromethylidene)-8-azabicyclo[3.2.1]octane
PubChem CID155515532
Molecular FormulaC16H18ClF2N
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name8-[2-(4-chlorophenyl)ethyl]-3-(difluoromethylidene)-8-azabicyclo[3.2.1]octane
SMILESFC(F)=C1CC2CCC(C1)N2CCc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClF2N/c17-13-3-1-11(2-4-13)7-8-20-14-5-6-15(20)10-12(9-14)16(18)19/h1-4,14-15H,5-10H2
InChIKeyMFRGMAZGYMEDKR-UHFFFAOYSA-N
XLogP4.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-chlorophenyl)ethyl]-3-(difluoromethylidene)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[2-(4-chlorophenyl)ethyl]-3-(difluoromethylidene)-8-azabicyclo[3.2.1]octane (CID 155515532) is 8-[2-(4-chlorophenyl)ethyl]-3-(difluoromethylidene)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[2-(4-chlorophenyl)ethyl]-3-(difluoromethylidene)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[2-(4-chlorophenyl)ethyl]-3-(difluoromethylidene)-8-azabicyclo[3.2.1]octane is FC(F)=C1CC2CCC(C1)N2CCc1ccc(Cl)cc1.
What is the InChIKey of 8-[2-(4-chlorophenyl)ethyl]-3-(difluoromethylidene)-8-azabicyclo[3.2.1]octane?
The InChIKey is MFRGMAZGYMEDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2N/c17-13-3-1-11(2-4-13)7-8-20-14-5-6-15(20)10-12(9-14)16(18)19/h1-4,14-15H,5-10H2.
What are the key properties of 8-[2-(4-chlorophenyl)ethyl]-3-(difluoromethylidene)-8-azabicyclo[3.2.1]octane?
8-[2-(4-chlorophenyl)ethyl]-3-(difluoromethylidene)-8-azabicyclo[3.2.1]octane has a molecular weight of 297.78 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-chlorophenyl)ethyl]-3-(difluoromethylidene)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 155515532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).