2-(2-ethylsulfanylphenyl)-7-(trifluoromethyl)quinazoline

C17H13F3N2S — CID 118035584

IUPAC2-(2-ethylsulfanylphenyl)-7-(trifluoromethyl)quinazoline
SMILESCCSc1ccccc1-c1ncc2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C17H13F3N2S/c1-2-23-15-6-4-3-5-13(15)16-21-10-11-7-8-12(17(18,19)20)9-14(11)22-16/h3-10H,2H2,1H3
InChIKeyAPTOFSAQMCLDHF-UHFFFAOYSA-N
MW334.37 g/mol
LogP5.43
Rot. Bonds3

About 2-(2-ethylsulfanylphenyl)-7-(trifluoromethyl)quinazoline

2-(2-ethylsulfanylphenyl)-7-(trifluoromethyl)quinazoline (PubChem CID 118035584) has the molecular formula C17H13F3N2S and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-(2-ethylsulfanylphenyl)-7-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name2-(2-ethylsulfanylphenyl)-7-(trifluoromethyl)quinazoline
PubChem CID118035584
Molecular FormulaC17H13F3N2S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name2-(2-ethylsulfanylphenyl)-7-(trifluoromethyl)quinazoline
SMILESCCSc1ccccc1-c1ncc2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C17H13F3N2S/c1-2-23-15-6-4-3-5-13(15)16-21-10-11-7-8-12(17(18,19)20)9-14(11)22-16/h3-10H,2H2,1H3
InChIKeyAPTOFSAQMCLDHF-UHFFFAOYSA-N
XLogP5.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.37
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylphenyl)-7-(trifluoromethyl)quinazoline?
The IUPAC name of 2-(2-ethylsulfanylphenyl)-7-(trifluoromethyl)quinazoline (CID 118035584) is 2-(2-ethylsulfanylphenyl)-7-(trifluoromethyl)quinazoline.
What is the SMILES notation for 2-(2-ethylsulfanylphenyl)-7-(trifluoromethyl)quinazoline?
The canonical SMILES for 2-(2-ethylsulfanylphenyl)-7-(trifluoromethyl)quinazoline is CCSc1ccccc1-c1ncc2ccc(C(F)(F)F)cc2n1.
What is the InChIKey of 2-(2-ethylsulfanylphenyl)-7-(trifluoromethyl)quinazoline?
The InChIKey is APTOFSAQMCLDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2S/c1-2-23-15-6-4-3-5-13(15)16-21-10-11-7-8-12(17(18,19)20)9-14(11)22-16/h3-10H,2H2,1H3.
What are the key properties of 2-(2-ethylsulfanylphenyl)-7-(trifluoromethyl)quinazoline?
2-(2-ethylsulfanylphenyl)-7-(trifluoromethyl)quinazoline has a molecular weight of 334.37 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylphenyl)-7-(trifluoromethyl)quinazoline is sourced from PubChem (CID 118035584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).