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

C9H9F3N2O — CID 135742239

IUPAC2-(trifluoromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCCC2
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H2,(H,13,14,15)
InChIKeyBCJOPFSBBJDRPE-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.67
Rot. Bonds

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

2-(trifluoromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135742239) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 2-(trifluoromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135742239
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name2-(trifluoromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCCC2
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H2,(H,13,14,15)
InChIKeyBCJOPFSBBJDRPE-UHFFFAOYSA-N
XLogP1.67
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135742239) is 2-(trifluoromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(trifluoromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-(trifluoromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CCCC2.
What is the InChIKey of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is BCJOPFSBBJDRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H2,(H,13,14,15).
What are the key properties of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-(trifluoromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 218.18 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135742239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).