2-[2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine

C14H13F5N2S — CID 72610186

IUPAC2-[2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
SMILESCSC1CN=C(C=C(c2cc(F)cc(F)c2)C(F)(F)F)NC1
InChIInChI=1S/C14H13F5N2S/c1-22-11-6-20-13(21-7-11)5-12(14(17,18)19)8-2-9(15)4-10(16)3-8/h2-5,11H,6-7H2,1H3,(H,20,21)
InChIKeyYOWGSRTYBWFTPE-UHFFFAOYSA-N
MW336.33 g/mol
LogP3.64
Rot. Bonds3

About 2-[2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine

2-[2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine (PubChem CID 72610186) has the molecular formula C14H13F5N2S and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-[2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
PubChem CID72610186
Molecular FormulaC14H13F5N2S
Molecular Weight336.33 g/mol
Exact Mass336.07
IUPAC Name2-[2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
SMILESCSC1CN=C(C=C(c2cc(F)cc(F)c2)C(F)(F)F)NC1
InChIInChI=1S/C14H13F5N2S/c1-22-11-6-20-13(21-7-11)5-12(14(17,18)19)8-2-9(15)4-10(16)3-8/h2-5,11H,6-7H2,1H3,(H,20,21)
InChIKeyYOWGSRTYBWFTPE-UHFFFAOYSA-N
XLogP3.64
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine with MolForge

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Related Compounds

2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
CID 20692874
2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
CID 20692900
5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine
CID 20693032
2-[(Z)-2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
CID 59970555
5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine
CID 59972497
2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
CID 59972507
2-[2-[2-Fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
CID 73697000
2-[2-(4-Fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
CID 73697022
5-Methylsulfanyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine
CID 73697115

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine (CID 72610186) is 2-[2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine is CSC1CN=C(C=C(c2cc(F)cc(F)c2)C(F)(F)F)NC1.
What is the InChIKey of 2-[2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The InChIKey is YOWGSRTYBWFTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5N2S/c1-22-11-6-20-13(21-7-11)5-12(14(17,18)19)8-2-9(15)4-10(16)3-8/h2-5,11H,6-7H2,1H3,(H,20,21).
What are the key properties of 2-[2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
2-[2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine has a molecular weight of 336.33 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 72610186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).