4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1,4-thiazepane

C10H11ClF3N3S — CID 106767304

IUPAC4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1,4-thiazepane
SMILESFC(F)(F)c1nc(Cl)cc(N2CCCSCC2)n1
InChIInChI=1S/C10H11ClF3N3S/c11-7-6-8(16-9(15-7)10(12,13)14)17-2-1-4-18-5-3-17/h6H,1-5H2
InChIKeyHRAGJEOEBMKZJK-UHFFFAOYSA-N
MW297.73 g/mol
LogP3.09
Rot. Bonds1

About 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1,4-thiazepane

4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1,4-thiazepane (PubChem CID 106767304) has the molecular formula C10H11ClF3N3S and a molecular weight of 297.73 g/mol. Its IUPAC name is 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1,4-thiazepane
PubChem CID106767304
Molecular FormulaC10H11ClF3N3S
Molecular Weight297.73 g/mol
Exact Mass297.03
IUPAC Name4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1,4-thiazepane
SMILESFC(F)(F)c1nc(Cl)cc(N2CCCSCC2)n1
InChIInChI=1S/C10H11ClF3N3S/c11-7-6-8(16-9(15-7)10(12,13)14)17-2-1-4-18-5-3-17/h6H,1-5H2
InChIKeyHRAGJEOEBMKZJK-UHFFFAOYSA-N
XLogP3.09
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.73
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1,4-thiazepane?
The IUPAC name of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1,4-thiazepane (CID 106767304) is 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1,4-thiazepane.
What is the SMILES notation for 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1,4-thiazepane?
The canonical SMILES for 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1,4-thiazepane is FC(F)(F)c1nc(Cl)cc(N2CCCSCC2)n1.
What is the InChIKey of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1,4-thiazepane?
The InChIKey is HRAGJEOEBMKZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3N3S/c11-7-6-8(16-9(15-7)10(12,13)14)17-2-1-4-18-5-3-17/h6H,1-5H2.
What are the key properties of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1,4-thiazepane?
4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1,4-thiazepane has a molecular weight of 297.73 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1,4-thiazepane is sourced from PubChem (CID 106767304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).