2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine

C13H11F3N2OS — CID 151802827

IUPAC2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine
SMILESCCSc1ncc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C13H11F3N2OS/c1-2-20-12-17-7-10(8-18-12)9-3-5-11(6-4-9)19-13(14,15)16/h3-8H,2H2,1H3
InChIKeyRYZBBNLXZDDKLD-UHFFFAOYSA-N
MW300.31 g/mol
LogP4.15
Rot. Bonds4

About 2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine

2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine (PubChem CID 151802827) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine
PubChem CID151802827
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine
SMILESCCSc1ncc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C13H11F3N2OS/c1-2-20-12-17-7-10(8-18-12)9-3-5-11(6-4-9)19-13(14,15)16/h3-8H,2H2,1H3
InChIKeyRYZBBNLXZDDKLD-UHFFFAOYSA-N
XLogP4.15
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
2-(2,2-dimethylpropyl)-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 118455092
2-(chloromethyl)-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 154074447
2-methyl-5-phenylpyridine;2-methyl-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 158386173
2-ethylsulfanyl-5-(trifluoromethyl)pyrimidine
CID 13317020
2-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]acetonitrile
CID 133094237
2-ethylsulfanyl-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3,4-thiadiazole
CID 141471130
1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 19436318
2-piperidin-1-yl-5-[4-(trifluoromethoxy)phenyl]pyrimidine
CID 3537747
5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436226
5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine
CID 14401073
2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one
CID 118431522

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine?
The IUPAC name of 2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine (CID 151802827) is 2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine.
What is the SMILES notation for 2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine?
The canonical SMILES for 2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine is CCSc1ncc(-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine?
The InChIKey is RYZBBNLXZDDKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c1-2-20-12-17-7-10(8-18-12)9-3-5-11(6-4-9)19-13(14,15)16/h3-8H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine?
2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine has a molecular weight of 300.31 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine is sourced from PubChem (CID 151802827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).