5-(chloromethyl)-2-(3-methyl-1,4-dithian-2-yl)-4-(trifluoromethyl)pyrimidine

C11H12ClF3N2S2 — CID 114205269

IUPAC5-(chloromethyl)-2-(3-methyl-1,4-dithian-2-yl)-4-(trifluoromethyl)pyrimidine
SMILESCC1SCCSC1c1ncc(CCl)c(C(F)(F)F)n1
InChIInChI=1S/C11H12ClF3N2S2/c1-6-8(19-3-2-18-6)10-16-5-7(4-12)9(17-10)11(13,14)15/h5-6,8H,2-4H2,1H3
InChIKeyBNUWMBLCDSFMAN-UHFFFAOYSA-N
MW328.81 g/mol
LogP4.14
Rot. Bonds2

About 5-(chloromethyl)-2-(3-methyl-1,4-dithian-2-yl)-4-(trifluoromethyl)pyrimidine

5-(chloromethyl)-2-(3-methyl-1,4-dithian-2-yl)-4-(trifluoromethyl)pyrimidine (PubChem CID 114205269) has the molecular formula C11H12ClF3N2S2 and a molecular weight of 328.81 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(3-methyl-1,4-dithian-2-yl)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-2-(3-methyl-1,4-dithian-2-yl)-4-(trifluoromethyl)pyrimidine
PubChem CID114205269
Molecular FormulaC11H12ClF3N2S2
Molecular Weight328.81 g/mol
Exact Mass328.01
IUPAC Name5-(chloromethyl)-2-(3-methyl-1,4-dithian-2-yl)-4-(trifluoromethyl)pyrimidine
SMILESCC1SCCSC1c1ncc(CCl)c(C(F)(F)F)n1
InChIInChI=1S/C11H12ClF3N2S2/c1-6-8(19-3-2-18-6)10-16-5-7(4-12)9(17-10)11(13,14)15/h5-6,8H,2-4H2,1H3
InChIKeyBNUWMBLCDSFMAN-UHFFFAOYSA-N
XLogP4.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(3-methyl-1,4-dithian-2-yl)-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(chloromethyl)-2-(3-methyl-1,4-dithian-2-yl)-4-(trifluoromethyl)pyrimidine (CID 114205269) is 5-(chloromethyl)-2-(3-methyl-1,4-dithian-2-yl)-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-2-(3-methyl-1,4-dithian-2-yl)-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-2-(3-methyl-1,4-dithian-2-yl)-4-(trifluoromethyl)pyrimidine is CC1SCCSC1c1ncc(CCl)c(C(F)(F)F)n1.
What is the InChIKey of 5-(chloromethyl)-2-(3-methyl-1,4-dithian-2-yl)-4-(trifluoromethyl)pyrimidine?
The InChIKey is BNUWMBLCDSFMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2S2/c1-6-8(19-3-2-18-6)10-16-5-7(4-12)9(17-10)11(13,14)15/h5-6,8H,2-4H2,1H3.
What are the key properties of 5-(chloromethyl)-2-(3-methyl-1,4-dithian-2-yl)-4-(trifluoromethyl)pyrimidine?
5-(chloromethyl)-2-(3-methyl-1,4-dithian-2-yl)-4-(trifluoromethyl)pyrimidine has a molecular weight of 328.81 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(3-methyl-1,4-dithian-2-yl)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 114205269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).