3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

C15H16F2N2 — CID 18519974

IUPAC3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CCC1CC(C#N)(c1cc(F)cc(F)c1)C2
InChIInChI=1S/C15H16F2N2/c1-19-13-2-3-14(19)8-15(7-13,9-18)10-4-11(16)6-12(17)5-10/h4-6,13-14H,2-3,7-8H2,1H3
InChIKeyRRFMWSWTNNDNEE-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.98
Rot. Bonds1

About 3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 18519974) has the molecular formula C15H16F2N2 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID18519974
Molecular FormulaC15H16F2N2
Molecular Weight262.30 g/mol
Exact Mass262.13
IUPAC Name3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CCC1CC(C#N)(c1cc(F)cc(F)c1)C2
InChIInChI=1S/C15H16F2N2/c1-19-13-2-3-14(19)8-15(7-13,9-18)10-4-11(16)6-12(17)5-10/h4-6,13-14H,2-3,7-8H2,1H3
InChIKeyRRFMWSWTNNDNEE-UHFFFAOYSA-N
XLogP2.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 18519974) is 3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is CN1C2CCC1CC(C#N)(c1cc(F)cc(F)c1)C2.
What is the InChIKey of 3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is RRFMWSWTNNDNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2/c1-19-13-2-3-14(19)8-15(7-13,9-18)10-4-11(16)6-12(17)5-10/h4-6,13-14H,2-3,7-8H2,1H3.
What are the key properties of 3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 262.30 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 18519974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).