8-methyl-4-phenylsulfanyl-2-(trifluoromethyl)quinazoline

C16H11F3N2S — CID 175421338

IUPAC8-methyl-4-phenylsulfanyl-2-(trifluoromethyl)quinazoline
SMILESCc1cccc2c(Sc3ccccc3)nc(C(F)(F)F)nc12
InChIInChI=1S/C16H11F3N2S/c1-10-6-5-9-12-13(10)20-15(16(17,18)19)21-14(12)22-11-7-3-2-4-8-11/h2-9H,1H3
InChIKeyQUNMIYYRAQGHDU-UHFFFAOYSA-N
MW320.34 g/mol
LogP5.11
Rot. Bonds2

About 8-methyl-4-phenylsulfanyl-2-(trifluoromethyl)quinazoline

8-methyl-4-phenylsulfanyl-2-(trifluoromethyl)quinazoline (PubChem CID 175421338) has the molecular formula C16H11F3N2S and a molecular weight of 320.34 g/mol. Its IUPAC name is 8-methyl-4-phenylsulfanyl-2-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name8-methyl-4-phenylsulfanyl-2-(trifluoromethyl)quinazoline
PubChem CID175421338
Molecular FormulaC16H11F3N2S
Molecular Weight320.34 g/mol
Exact Mass320.06
IUPAC Name8-methyl-4-phenylsulfanyl-2-(trifluoromethyl)quinazoline
SMILESCc1cccc2c(Sc3ccccc3)nc(C(F)(F)F)nc12
InChIInChI=1S/C16H11F3N2S/c1-10-6-5-9-12-13(10)20-15(16(17,18)19)21-14(12)22-11-7-3-2-4-8-11/h2-9H,1H3
InChIKeyQUNMIYYRAQGHDU-UHFFFAOYSA-N
XLogP5.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.34
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-phenylsulfanyl-2-(trifluoromethyl)quinazoline?
The IUPAC name of 8-methyl-4-phenylsulfanyl-2-(trifluoromethyl)quinazoline (CID 175421338) is 8-methyl-4-phenylsulfanyl-2-(trifluoromethyl)quinazoline.
What is the SMILES notation for 8-methyl-4-phenylsulfanyl-2-(trifluoromethyl)quinazoline?
The canonical SMILES for 8-methyl-4-phenylsulfanyl-2-(trifluoromethyl)quinazoline is Cc1cccc2c(Sc3ccccc3)nc(C(F)(F)F)nc12.
What is the InChIKey of 8-methyl-4-phenylsulfanyl-2-(trifluoromethyl)quinazoline?
The InChIKey is QUNMIYYRAQGHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2S/c1-10-6-5-9-12-13(10)20-15(16(17,18)19)21-14(12)22-11-7-3-2-4-8-11/h2-9H,1H3.
What are the key properties of 8-methyl-4-phenylsulfanyl-2-(trifluoromethyl)quinazoline?
8-methyl-4-phenylsulfanyl-2-(trifluoromethyl)quinazoline has a molecular weight of 320.34 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-phenylsulfanyl-2-(trifluoromethyl)quinazoline is sourced from PubChem (CID 175421338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).