2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C15H13F3N2O — CID 135741330

IUPAC2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCCC2
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)10-7-5-9(6-8-10)13-19-12-4-2-1-3-11(12)14(21)20-13/h5-8H,1-4H2,(H,19,20,21)
InChIKeyRLEBLHKNUCJVNF-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.33
Rot. Bonds1

About 2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135741330) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135741330
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCCC2
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)10-7-5-9(6-8-10)13-19-12-4-2-1-3-11(12)14(21)20-13/h5-8H,1-4H2,(H,19,20,21)
InChIKeyRLEBLHKNUCJVNF-UHFFFAOYSA-N
XLogP3.33
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135741330) is 2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCCC2.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is RLEBLHKNUCJVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O/c16-15(17,18)10-7-5-9(6-8-10)13-19-12-4-2-1-3-11(12)14(21)20-13/h5-8H,1-4H2,(H,19,20,21).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 294.28 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135741330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).