2-(trifluoromethyl)-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine

C9H8F6N2S — CID 86653733

IUPAC2-(trifluoromethyl)-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine
SMILESFC(F)(F)CCSCc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H8F6N2S/c10-8(11,12)1-2-18-5-6-3-16-7(17-4-6)9(13,14)15/h3-4H,1-2,5H2
InChIKeyFLRWYURSUAUATJ-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.68
Rot. Bonds4

About 2-(trifluoromethyl)-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine

2-(trifluoromethyl)-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine (PubChem CID 86653733) has the molecular formula C9H8F6N2S and a molecular weight of 290.23 g/mol. Its IUPAC name is 2-(trifluoromethyl)-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine.

Molecular Properties

Compound Name2-(trifluoromethyl)-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine
PubChem CID86653733
Molecular FormulaC9H8F6N2S
Molecular Weight290.23 g/mol
Exact Mass290.03
IUPAC Name2-(trifluoromethyl)-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine
SMILESFC(F)(F)CCSCc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H8F6N2S/c10-8(11,12)1-2-18-5-6-3-16-7(17-4-6)9(13,14)15/h3-4H,1-2,5H2
InChIKeyFLRWYURSUAUATJ-UHFFFAOYSA-N
XLogP3.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.68
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-Methyl-5-(trifluoromethyl)pyrimidine
CID 10909872
(2-Methylpyrimidin-5-yl)methanethiol
CID 165950256
5-Ethylthiomethylpyrimidine
CID 129646579
5-Trifluoromethyl-2-trifluoromethylthiopyrimidine
CID 6421029
2-(Methylthio)-5-(trifluoromethyl)pyrimidine
CID 4738563
2-Ethylthio-5-trifluoromethylpyrimidine
CID 13317020
2-(Difluoromethylsulfanyl)-5-methylpyrimidine
CID 14621861
2-Propan-2-yl-5-(trifluoromethyl)pyrimidine
CID 18342612
5-Methyl-2-(trifluoromethyl)pyrimidine
CID 20691959
2-Tert-butyl-5-(trifluoromethyl)pyrimidine
CID 21041240
N'-[[2-(2,2-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine
CID 21697991
N'-[[2-(2,2,2-trifluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine
CID 21698197

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine?
The IUPAC name of 2-(trifluoromethyl)-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine (CID 86653733) is 2-(trifluoromethyl)-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine.
What is the SMILES notation for 2-(trifluoromethyl)-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine?
The canonical SMILES for 2-(trifluoromethyl)-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine is FC(F)(F)CCSCc1cnc(C(F)(F)F)nc1.
What is the InChIKey of 2-(trifluoromethyl)-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine?
The InChIKey is FLRWYURSUAUATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6N2S/c10-8(11,12)1-2-18-5-6-3-16-7(17-4-6)9(13,14)15/h3-4H,1-2,5H2.
What are the key properties of 2-(trifluoromethyl)-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine?
2-(trifluoromethyl)-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine has a molecular weight of 290.23 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-5-(3,3,3-trifluoropropylsulfanylmethyl)pyrimidine is sourced from PubChem (CID 86653733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).