2-(4,4-difluorobut-3-enylsulfanyl)-4-[3-(trifluoromethyl)phenyl]pyrimidine

C15H11F5N2S — CID 21478911

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)-4-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)=CCCSc1nccc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H11F5N2S/c16-13(17)5-2-8-23-14-21-7-6-12(22-14)10-3-1-4-11(9-10)15(18,19)20/h1,3-7,9H,2,8H2
InChIKeyRVQDYUZQHXLLKP-UHFFFAOYSA-N
MW346.32 g/mol
LogP5.43
Rot. Bonds5

About 2-(4,4-difluorobut-3-enylsulfanyl)-4-[3-(trifluoromethyl)phenyl]pyrimidine

2-(4,4-difluorobut-3-enylsulfanyl)-4-[3-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 21478911) has the molecular formula C15H11F5N2S and a molecular weight of 346.32 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)-4-[3-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)-4-[3-(trifluoromethyl)phenyl]pyrimidine
PubChem CID21478911
Molecular FormulaC15H11F5N2S
Molecular Weight346.32 g/mol
Exact Mass346.06
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)-4-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)=CCCSc1nccc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H11F5N2S/c16-13(17)5-2-8-23-14-21-7-6-12(22-14)10-3-1-4-11(9-10)15(18,19)20/h1,3-7,9H,2,8H2
InChIKeyRVQDYUZQHXLLKP-UHFFFAOYSA-N
XLogP5.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.32
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4-difluorobut-3-enylsulfanyl)-4-phenoxypyrimidine
CID 21478883
2-methylsulfanyl-4-[3-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrimidine
CID 18317248
N'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide
CID 137159118
5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 18136131
4-methyl-2-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrimidine
CID 14281179
[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanol
CID 50961962
2-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetaldehyde
CID 87368454
4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 55114299
2-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 58513228
[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;dihydrochloride
CID 171365585
[3-fluoro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanol
CID 133089809
3-(2-methylsulfanylpyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrimidin-7-amine
CID 23000361

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-4-[3-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-4-[3-(trifluoromethyl)phenyl]pyrimidine (CID 21478911) is 2-(4,4-difluorobut-3-enylsulfanyl)-4-[3-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)-4-[3-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)-4-[3-(trifluoromethyl)phenyl]pyrimidine is FC(F)=CCCSc1nccc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)-4-[3-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is RVQDYUZQHXLLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N2S/c16-13(17)5-2-8-23-14-21-7-6-12(22-14)10-3-1-4-11(9-10)15(18,19)20/h1,3-7,9H,2,8H2.
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)-4-[3-(trifluoromethyl)phenyl]pyrimidine?
2-(4,4-difluorobut-3-enylsulfanyl)-4-[3-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 346.32 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylsulfanyl)-4-[3-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 21478911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).