3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one

C16H8F6N2O — CID 3116934

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H8F6N2O/c17-15(18,19)9-5-10(16(20,21)22)7-11(6-9)24-8-23-13-4-2-1-3-12(13)14(24)25/h1-8H
InChIKeyUMHCXJZBBKLGSL-UHFFFAOYSA-N
MW358.24 g/mol
LogP4.42
Rot. Bonds1

About 3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one

3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 3116934) has the molecular formula C16H8F6N2O and a molecular weight of 358.24 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID3116934
Molecular FormulaC16H8F6N2O
Molecular Weight358.24 g/mol
Exact Mass358.05
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H8F6N2O/c17-15(18,19)9-5-10(16(20,21)22)7-11(6-9)24-8-23-13-4-2-1-3-12(13)14(24)25/h1-8H
InChIKeyUMHCXJZBBKLGSL-UHFFFAOYSA-N
XLogP4.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one (CID 3116934) is 3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2ncn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is UMHCXJZBBKLGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N2O/c17-15(18,19)9-5-10(16(20,21)22)7-11(6-9)24-8-23-13-4-2-1-3-12(13)14(24)25/h1-8H.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one?
3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 358.24 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 3116934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).