5-chloro-2-[3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenoxy]pyrimidine;3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenol

C22H17Cl3F6N2O2S2 — CID 167625567

IUPAC5-chloro-2-[3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenoxy]pyrimidine;3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenol
SMILESFC(F)(F)CCSc1c(Cl)cccc1Oc1ncc(Cl)cn1.Oc1cccc(Cl)c1SCCC(F)(F)F
InChIInChI=1S/C13H9Cl2F3N2OS.C9H8ClF3OS/c14-8-6-19-12(20-7-8)21-10-3-1-2-9(15)11(10)22-5-4-13(16,17)18;10-6-2-1-3-7(14)8(6)15-5-4-9(11,12)13/h1-3,6-7H,4-5H2;1-3,14H,4-5H2
InChIKeyNAZDKUJXKQUELA-UHFFFAOYSA-N
MW625.87 g/mol
LogP9.71
Rot. Bonds8

About 5-chloro-2-[3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenoxy]pyrimidine;3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenol

5-chloro-2-[3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenoxy]pyrimidine;3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenol (PubChem CID 167625567) has the molecular formula C22H17Cl3F6N2O2S2 and a molecular weight of 625.87 g/mol. Its IUPAC name is 5-chloro-2-[3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenoxy]pyrimidine;3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenol.

Molecular Properties

Compound Name5-chloro-2-[3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenoxy]pyrimidine;3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenol
PubChem CID167625567
Molecular FormulaC22H17Cl3F6N2O2S2
Molecular Weight625.87 g/mol
Exact Mass623.97
IUPAC Name5-chloro-2-[3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenoxy]pyrimidine;3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenol
SMILESFC(F)(F)CCSc1c(Cl)cccc1Oc1ncc(Cl)cn1.Oc1cccc(Cl)c1SCCC(F)(F)F
InChIInChI=1S/C13H9Cl2F3N2OS.C9H8ClF3OS/c14-8-6-19-12(20-7-8)21-10-3-1-2-9(15)11(10)22-5-4-13(16,17)18;10-6-2-1-3-7(14)8(6)15-5-4-9(11,12)13/h1-3,6-7H,4-5H2;1-3,14H,4-5H2
InChIKeyNAZDKUJXKQUELA-UHFFFAOYSA-N
XLogP9.71
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.87
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one
CID 155321375
7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)indole
CID 163275949
5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile
CID 162752920
8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one
CID 135371474
5-chloro-2-(2-iodophenoxy)pyrimidine
CID 79556845
5-(5-chloropyrimidin-2-yl)oxy-4-ethyl-2-(trifluoromethyl)quinazoline
CID 169171576
3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole
CID 164578593
5-chloro-2-(5-chloropyrimidin-2-yl)oxypyrimidine
CID 168863078
5-chloro-2-(3-chlorophenoxy)pyrimidine
CID 13336560
5-bromo-2-(2,3-dichlorophenoxy)pyrimidine
CID 13336590
N-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine
CID 116689543
3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
CID 43304729

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenoxy]pyrimidine;3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenol?
The IUPAC name of 5-chloro-2-[3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenoxy]pyrimidine;3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenol (CID 167625567) is 5-chloro-2-[3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenoxy]pyrimidine;3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenol.
What is the SMILES notation for 5-chloro-2-[3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenoxy]pyrimidine;3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenol?
The canonical SMILES for 5-chloro-2-[3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenoxy]pyrimidine;3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenol is FC(F)(F)CCSc1c(Cl)cccc1Oc1ncc(Cl)cn1.Oc1cccc(Cl)c1SCCC(F)(F)F.
What is the InChIKey of 5-chloro-2-[3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenoxy]pyrimidine;3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenol?
The InChIKey is NAZDKUJXKQUELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2OS.C9H8ClF3OS/c14-8-6-19-12(20-7-8)21-10-3-1-2-9(15)11(10)22-5-4-13(16,17)18;10-6-2-1-3-7(14)8(6)15-5-4-9(11,12)13/h1-3,6-7H,4-5H2;1-3,14H,4-5H2.
What are the key properties of 5-chloro-2-[3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenoxy]pyrimidine;3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenol?
5-chloro-2-[3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenoxy]pyrimidine;3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenol has a molecular weight of 625.87 g/mol, XLogP of 9.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenoxy]pyrimidine;3-chloro-2-(3,3,3-trifluoropropylsulfanyl)phenol is sourced from PubChem (CID 167625567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).