2-tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline

C20H16F6N2 — CID 2740418

IUPAC2-tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline
SMILESCC(C)(C)c1nc(-c2ccc(C(F)(F)F)cc2)c2c(C(F)(F)F)cccc2n1
InChIInChI=1S/C20H16F6N2/c1-18(2,3)17-27-14-6-4-5-13(20(24,25)26)15(14)16(28-17)11-7-9-12(10-8-11)19(21,22)23/h4-10H,1-3H3
InChIKeyXQJDLWBZSNSNEP-UHFFFAOYSA-N
MW398.35 g/mol
LogP6.63
Rot. Bonds1

About 2-tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline

2-tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline (PubChem CID 2740418) has the molecular formula C20H16F6N2 and a molecular weight of 398.35 g/mol. Its IUPAC name is 2-tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline.

Molecular Properties

Compound Name2-tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline
PubChem CID2740418
Molecular FormulaC20H16F6N2
Molecular Weight398.35 g/mol
Exact Mass398.12
IUPAC Name2-tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline
SMILESCC(C)(C)c1nc(-c2ccc(C(F)(F)F)cc2)c2c(C(F)(F)F)cccc2n1
InChIInChI=1S/C20H16F6N2/c1-18(2,3)17-27-14-6-4-5-13(20(24,25)26)15(14)16(28-17)11-7-9-12(10-8-11)19(21,22)23/h4-10H,1-3H3
InChIKeyXQJDLWBZSNSNEP-UHFFFAOYSA-N
XLogP6.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.35
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline?
The IUPAC name of 2-tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline (CID 2740418) is 2-tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline.
What is the SMILES notation for 2-tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline?
The canonical SMILES for 2-tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline is CC(C)(C)c1nc(-c2ccc(C(F)(F)F)cc2)c2c(C(F)(F)F)cccc2n1.
What is the InChIKey of 2-tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline?
The InChIKey is XQJDLWBZSNSNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2/c1-18(2,3)17-27-14-6-4-5-13(20(24,25)26)15(14)16(28-17)11-7-9-12(10-8-11)19(21,22)23/h4-10H,1-3H3.
What are the key properties of 2-tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline?
2-tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline has a molecular weight of 398.35 g/mol, XLogP of 6.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline is sourced from PubChem (CID 2740418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).