5-bromo-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

C9H6BrF3N2O2 — CID 139034023

IUPAC5-bromo-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESO=C1Nc2cccc(Br)c2C(O)(C(F)(F)F)N1
InChIInChI=1S/C9H6BrF3N2O2/c10-4-2-1-3-5-6(4)8(17,9(11,12)13)15-7(16)14-5/h1-3,17H,(H2,14,15,16)
InChIKeyBKJWRDCQHFFOTR-UHFFFAOYSA-N
MW311.06 g/mol
LogP2.29
Rot. Bonds

About 5-bromo-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

5-bromo-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (PubChem CID 139034023) has the molecular formula C9H6BrF3N2O2 and a molecular weight of 311.06 g/mol. Its IUPAC name is 5-bromo-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-bromo-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
PubChem CID139034023
Molecular FormulaC9H6BrF3N2O2
Molecular Weight311.06 g/mol
Exact Mass309.96
IUPAC Name5-bromo-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESO=C1Nc2cccc(Br)c2C(O)(C(F)(F)F)N1
InChIInChI=1S/C9H6BrF3N2O2/c10-4-2-1-3-5-6(4)8(17,9(11,12)13)15-7(16)14-5/h1-3,17H,(H2,14,15,16)
InChIKeyBKJWRDCQHFFOTR-UHFFFAOYSA-N
XLogP2.29
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.06
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 139035379
4-bromo-3,3-difluoro-1H-indol-2-one
CID 66815517
(3S)-4-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
CID 102230628
1-bromo-10-hydroxy-10-(trifluoromethyl)anthracen-9-one
CID 154697555
2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone
CID 10165611
(1R)-1-hydroxy-1-(trifluoromethyl)-3H-benzo[e]indol-2-one
CID 7689726
3,3-difluoro-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-indol-2-one
CID 121362148
4-bromo-9-(trifluoromethyl)fluoren-9-ol
CID 59493116
5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 141091301
(4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 58652321
1,3-dibromo-2-(trifluoromethyl)benzene
CID 56604724
tert-butyl 4-(4-bromo-2-oxo-1,3-dihydroindol-3-yl)piperidine-1-carboxylate
CID 166638581

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The IUPAC name of 5-bromo-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (CID 139034023) is 5-bromo-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for 5-bromo-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The canonical SMILES for 5-bromo-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is O=C1Nc2cccc(Br)c2C(O)(C(F)(F)F)N1.
What is the InChIKey of 5-bromo-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The InChIKey is BKJWRDCQHFFOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2O2/c10-4-2-1-3-5-6(4)8(17,9(11,12)13)15-7(16)14-5/h1-3,17H,(H2,14,15,16).
What are the key properties of 5-bromo-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
5-bromo-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one has a molecular weight of 311.06 g/mol, XLogP of 2.29, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 139034023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).