2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one

C10H6ClF3N2O — CID 156870440

IUPAC2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCl)nc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C10H6ClF3N2O/c11-4-8-15-7-2-1-5(10(12,13)14)3-6(7)9(17)16-8/h1-3H,4H2,(H,15,16,17)
InChIKeyTYZGSXLPNLIALW-UHFFFAOYSA-N
MW262.62 g/mol
LogP2.68
Rot. Bonds1

About 2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one

2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 156870440) has the molecular formula C10H6ClF3N2O and a molecular weight of 262.62 g/mol. Its IUPAC name is 2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID156870440
Molecular FormulaC10H6ClF3N2O
Molecular Weight262.62 g/mol
Exact Mass262.01
IUPAC Name2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCl)nc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C10H6ClF3N2O/c11-4-8-15-7-2-1-5(10(12,13)14)3-6(7)9(17)16-8/h1-3H,4H2,(H,15,16,17)
InChIKeyTYZGSXLPNLIALW-UHFFFAOYSA-N
XLogP2.68
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.62
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione
CID 135437105
2-(chloromethyl)-6-methyl-3H-quinazolin-4-one
CID 135715019
2-(chloromethyl)-6-nitro-3H-quinazolin-4-one
CID 135932529
2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 137233002
2-(1-aminoethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900820
2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900891
2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one
CID 156870356
2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900817
2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one
CID 156870415
2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136705332
2-(1-benzofuran-2-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 135925291
2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one
CID 135690796

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one (CID 156870440) is 2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one is O=c1[nH]c(CCl)nc2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is TYZGSXLPNLIALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N2O/c11-4-8-15-7-2-1-5(10(12,13)14)3-6(7)9(17)16-8/h1-3H,4H2,(H,15,16,17).
What are the key properties of 2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 262.62 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 156870440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).