2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one

C17H10F6N2O2 — CID 135690796

IUPAC2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C17H10F6N2O2/c18-16(19,20)9-5-10(17(21,22)23)7-11(6-9)27-8-14-24-13-4-2-1-3-12(13)15(26)25-14/h1-7H,8H2,(H,24,25,26)
InChIKeyMUMFRYJNUDKNDV-UHFFFAOYSA-N
MW388.27 g/mol
LogP4.54
Rot. Bonds3

About 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one

2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one (PubChem CID 135690796) has the molecular formula C17H10F6N2O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one
PubChem CID135690796
Molecular FormulaC17H10F6N2O2
Molecular Weight388.27 g/mol
Exact Mass388.06
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C17H10F6N2O2/c18-16(19,20)9-5-10(17(21,22)23)7-11(6-9)27-8-14-24-13-4-2-1-3-12(13)15(26)25-14/h1-7H,8H2,(H,24,25,26)
InChIKeyMUMFRYJNUDKNDV-UHFFFAOYSA-N
XLogP4.54
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(pyridin-3-yloxymethyl)-3H-quinazolin-4-one
CID 136926494
2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one
CID 135509807
2-[(2-amino-2-methylpropoxy)methyl]-3H-quinazolin-4-one
CID 136767041
2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one
CID 135889564
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135569887
(5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 136811211
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
(4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate
CID 135734936
2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875305
2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 156870440
(4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate
CID 135734891
[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 135938153

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one (CID 135690796) is 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one is O=c1[nH]c(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccccc12.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one?
The InChIKey is MUMFRYJNUDKNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2O2/c18-16(19,20)9-5-10(17(21,22)23)7-11(6-9)27-8-14-24-13-4-2-1-3-12(13)15(26)25-14/h1-7H,8H2,(H,24,25,26).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one?
2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one has a molecular weight of 388.27 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135690796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).