3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

C15H16ClF2N3 — CID 18520001

IUPAC3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2CC(F)F
InChIInChI=1S/C15H16ClF2N3/c16-11-3-10(6-20-7-11)15(9-19)4-12-1-2-13(5-15)21(12)8-14(17)18/h3,6-7,12-14H,1-2,4-5,8H2
InChIKeyVIMBOEXJZRWXLJ-UHFFFAOYSA-N
MW311.76 g/mol
LogP3.39
Rot. Bonds3

About 3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 18520001) has the molecular formula C15H16ClF2N3 and a molecular weight of 311.76 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID18520001
Molecular FormulaC15H16ClF2N3
Molecular Weight311.76 g/mol
Exact Mass311.10
IUPAC Name3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2CC(F)F
InChIInChI=1S/C15H16ClF2N3/c16-11-3-10(6-20-7-11)15(9-19)4-12-1-2-13(5-15)21(12)8-14(17)18/h3,6-7,12-14H,1-2,4-5,8H2
InChIKeyVIMBOEXJZRWXLJ-UHFFFAOYSA-N
XLogP3.39
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 18520001) is 3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is N#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2CC(F)F.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is VIMBOEXJZRWXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2N3/c16-11-3-10(6-20-7-11)15(9-19)4-12-1-2-13(5-15)21(12)8-14(17)18/h3,6-7,12-14H,1-2,4-5,8H2.
What are the key properties of 3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 311.76 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 18520001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).