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

C16H16ClF2N3 — CID 18519952

IUPAC3-(5-chloro-3-pyridinyl)-8-(3,3-difluoroprop-2-enyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2CC=C(F)F
InChIInChI=1S/C16H16ClF2N3/c17-12-5-11(8-21-9-12)16(10-20)6-13-1-2-14(7-16)22(13)4-3-15(18)19/h3,5,8-9,13-14H,1-2,4,6-7H2
InChIKeyLUFFBKGULSUZEQ-UHFFFAOYSA-N
MW323.77 g/mol
LogP3.90
Rot. Bonds3

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

3-(5-chloro-3-pyridinyl)-8-(3,3-difluoroprop-2-enyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 18519952) has the molecular formula C16H16ClF2N3 and a molecular weight of 323.77 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-8-(3,3-difluoroprop-2-enyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-8-(3,3-difluoroprop-2-enyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID18519952
Molecular FormulaC16H16ClF2N3
Molecular Weight323.77 g/mol
Exact Mass323.10
IUPAC Name3-(5-chloro-3-pyridinyl)-8-(3,3-difluoroprop-2-enyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2CC=C(F)F
InChIInChI=1S/C16H16ClF2N3/c17-12-5-11(8-21-9-12)16(10-20)6-13-1-2-14(7-16)22(13)4-3-15(18)19/h3,5,8-9,13-14H,1-2,4,6-7H2
InChIKeyLUFFBKGULSUZEQ-UHFFFAOYSA-N
XLogP3.90
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 53.90
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-(3,3-difluoroprop-2-enyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-8-(3,3-difluoroprop-2-enyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 18519952) is 3-(5-chloro-3-pyridinyl)-8-(3,3-difluoroprop-2-enyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-8-(3,3-difluoroprop-2-enyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-8-(3,3-difluoroprop-2-enyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is N#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2CC=C(F)F.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-8-(3,3-difluoroprop-2-enyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is LUFFBKGULSUZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N3/c17-12-5-11(8-21-9-12)16(10-20)6-13-1-2-14(7-16)22(13)4-3-15(18)19/h3,5,8-9,13-14H,1-2,4,6-7H2.
What are the key properties of 3-(5-chloro-3-pyridinyl)-8-(3,3-difluoroprop-2-enyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-(5-chloro-3-pyridinyl)-8-(3,3-difluoroprop-2-enyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 323.77 g/mol, XLogP of 3.90, 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-(3,3-difluoroprop-2-enyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 18519952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).