4-(4-bromophenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline

C16H10BrF3N2S — CID 175421344

IUPAC4-(4-bromophenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline
SMILESCc1ccc2nc(C(F)(F)F)nc(Sc3ccc(Br)cc3)c2c1
InChIInChI=1S/C16H10BrF3N2S/c1-9-2-7-13-12(8-9)14(22-15(21-13)16(18,19)20)23-11-5-3-10(17)4-6-11/h2-8H,1H3
InChIKeyNWIHGOQNSHCCPK-UHFFFAOYSA-N
MW399.24 g/mol
LogP5.87
Rot. Bonds2

About 4-(4-bromophenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline

4-(4-bromophenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline (PubChem CID 175421344) has the molecular formula C16H10BrF3N2S and a molecular weight of 399.24 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline
PubChem CID175421344
Molecular FormulaC16H10BrF3N2S
Molecular Weight399.24 g/mol
Exact Mass397.97
IUPAC Name4-(4-bromophenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline
SMILESCc1ccc2nc(C(F)(F)F)nc(Sc3ccc(Br)cc3)c2c1
InChIInChI=1S/C16H10BrF3N2S/c1-9-2-7-13-12(8-9)14(22-15(21-13)16(18,19)20)23-11-5-3-10(17)4-6-11/h2-8H,1H3
InChIKeyNWIHGOQNSHCCPK-UHFFFAOYSA-N
XLogP5.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.24
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline (CID 175421344) is 4-(4-bromophenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline is Cc1ccc2nc(C(F)(F)F)nc(Sc3ccc(Br)cc3)c2c1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline?
The InChIKey is NWIHGOQNSHCCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2S/c1-9-2-7-13-12(8-9)14(22-15(21-13)16(18,19)20)23-11-5-3-10(17)4-6-11/h2-8H,1H3.
What are the key properties of 4-(4-bromophenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline?
4-(4-bromophenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline has a molecular weight of 399.24 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline is sourced from PubChem (CID 175421344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).