4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

C9H4F10N2O2S — CID 87298675

IUPAC4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1nc(C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C9H4F10N2O2S/c1-24(22,23)5-20-3(2-4(21-5)7(12,13)14)6(10,11)8(15,16)9(17,18)19/h2H,1H3
InChIKeyPASLNJJLBVNAJO-UHFFFAOYSA-N
MW394.19 g/mol
LogP3.19
Rot. Bonds3

About 4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine (PubChem CID 87298675) has the molecular formula C9H4F10N2O2S and a molecular weight of 394.19 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
PubChem CID87298675
Molecular FormulaC9H4F10N2O2S
Molecular Weight394.19 g/mol
Exact Mass393.98
IUPAC Name4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1nc(C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C9H4F10N2O2S/c1-24(22,23)5-20-3(2-4(21-5)7(12,13)14)6(10,11)8(15,16)9(17,18)19/h2H,1H3
InChIKeyPASLNJJLBVNAJO-UHFFFAOYSA-N
XLogP3.19
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.19
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine (CID 87298675) is 4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1nc(C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is PASLNJJLBVNAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F10N2O2S/c1-24(22,23)5-20-3(2-4(21-5)7(12,13)14)6(10,11)8(15,16)9(17,18)19/h2H,1H3.
What are the key properties of 4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 394.19 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 87298675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).