4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)pyrimidine

C7HF9N2S — CID 6421033

IUPAC4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)pyrimidine
SMILESFC(F)(F)Sc1ncc(C(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C7HF9N2S/c8-5(9,10)2-1-17-4(19-7(14,15)16)18-3(2)6(11,12)13/h1H
InChIKeyMWYUQFJJWHQGMB-UHFFFAOYSA-N
MW316.15 g/mol
LogP4.13
Rot. Bonds1

About 4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)pyrimidine

4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)pyrimidine (PubChem CID 6421033) has the molecular formula C7HF9N2S and a molecular weight of 316.15 g/mol. Its IUPAC name is 4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)pyrimidine.

Molecular Properties

Compound Name4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)pyrimidine
PubChem CID6421033
Molecular FormulaC7HF9N2S
Molecular Weight316.15 g/mol
Exact Mass315.97
IUPAC Name4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)pyrimidine
SMILESFC(F)(F)Sc1ncc(C(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C7HF9N2S/c8-5(9,10)2-1-17-4(19-7(14,15)16)18-3(2)6(11,12)13/h1H
InChIKeyMWYUQFJJWHQGMB-UHFFFAOYSA-N
XLogP4.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)pyrimidine?
The IUPAC name of 4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)pyrimidine (CID 6421033) is 4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)pyrimidine.
What is the SMILES notation for 4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)pyrimidine?
The canonical SMILES for 4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)pyrimidine is FC(F)(F)Sc1ncc(C(F)(F)F)c(C(F)(F)F)n1.
What is the InChIKey of 4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)pyrimidine?
The InChIKey is MWYUQFJJWHQGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF9N2S/c8-5(9,10)2-1-17-4(19-7(14,15)16)18-3(2)6(11,12)13/h1H.
What are the key properties of 4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)pyrimidine?
4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)pyrimidine has a molecular weight of 316.15 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)pyrimidine is sourced from PubChem (CID 6421033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).