2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carbonitrile

C12H13F3N4S — CID 134791457

IUPAC2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(N2CC3CCC(C2)N3CC(F)(F)F)s1
InChIInChI=1S/C12H13F3N4S/c13-12(14,15)7-19-8-1-2-9(19)6-18(5-8)11-17-4-10(3-16)20-11/h4,8-9H,1-2,5-7H2
InChIKeySAJBBLZGHKIIAI-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.23
Rot. Bonds2

About 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carbonitrile

2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carbonitrile (PubChem CID 134791457) has the molecular formula C12H13F3N4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carbonitrile
PubChem CID134791457
Molecular FormulaC12H13F3N4S
Molecular Weight302.33 g/mol
Exact Mass302.08
IUPAC Name2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(N2CC3CCC(C2)N3CC(F)(F)F)s1
InChIInChI=1S/C12H13F3N4S/c13-12(14,15)7-19-8-1-2-9(19)6-18(5-8)11-17-4-10(3-16)20-11/h4,8-9H,1-2,5-7H2
InChIKeySAJBBLZGHKIIAI-UHFFFAOYSA-N
XLogP2.23
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carbonitrile (CID 134791457) is 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carbonitrile is N#Cc1cnc(N2CC3CCC(C2)N3CC(F)(F)F)s1.
What is the InChIKey of 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carbonitrile?
The InChIKey is SAJBBLZGHKIIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S/c13-12(14,15)7-19-8-1-2-9(19)6-18(5-8)11-17-4-10(3-16)20-11/h4,8-9H,1-2,5-7H2.
What are the key properties of 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carbonitrile?
2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carbonitrile has a molecular weight of 302.33 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 134791457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).