2-[3-bromo-5-(trifluoromethyl)phenyl]-8-fluoro-3H-quinazolin-4-one

C15H7BrF4N2O — CID 137108934

IUPAC2-[3-bromo-5-(trifluoromethyl)phenyl]-8-fluoro-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(F)cccc12
InChIInChI=1S/C15H7BrF4N2O/c16-9-5-7(4-8(6-9)15(18,19)20)13-21-12-10(14(23)22-13)2-1-3-11(12)17/h1-6H,(H,21,22,23)
InChIKeyXKMVCWHBPAOQFG-UHFFFAOYSA-N
MW387.13 g/mol
LogP4.51
Rot. Bonds1

About 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-fluoro-3H-quinazolin-4-one

2-[3-bromo-5-(trifluoromethyl)phenyl]-8-fluoro-3H-quinazolin-4-one (PubChem CID 137108934) has the molecular formula C15H7BrF4N2O and a molecular weight of 387.13 g/mol. Its IUPAC name is 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-bromo-5-(trifluoromethyl)phenyl]-8-fluoro-3H-quinazolin-4-one
PubChem CID137108934
Molecular FormulaC15H7BrF4N2O
Molecular Weight387.13 g/mol
Exact Mass385.97
IUPAC Name2-[3-bromo-5-(trifluoromethyl)phenyl]-8-fluoro-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(F)cccc12
InChIInChI=1S/C15H7BrF4N2O/c16-9-5-7(4-8(6-9)15(18,19)20)13-21-12-10(14(23)22-13)2-1-3-11(12)17/h1-6H,(H,21,22,23)
InChIKeyXKMVCWHBPAOQFG-UHFFFAOYSA-N
XLogP4.51
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.13
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-bromo-5-(trifluoromethyl)phenyl]-8-chloro-3H-quinazolin-4-one
CID 137108927
7-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one
CID 137108949
8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 137108978
8-methyl-2-[3-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 137108981
2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one
CID 137108961
8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 135513721
N-[2-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)-N-propyl-5-(trifluoromethyl)anilino]ethyl]benzamide
CID 137127655
6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 137104076
8-bromo-2-(4-hydroxyphenyl)-3H-quinazolin-4-one
CID 178071051
8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 137109010
2-(1-benzyl-4-chloroindol-3-yl)-8-methyl-3H-quinazolin-4-one;6-bromo-2-[3-bromo-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;2-(4-bromophenyl)-8-methyl-3H-quinazolin-4-one;2-[3-bromo-5-(trifluoromethyl)phenyl]-6-methyl-3H-quinazolin-4-one;2-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one;2-(3,4-dichlorophenyl)-8-methyl-3H-quinazolin-4-one
CID 158301949
2-(4-bromophenyl)-6,7-difluoro-3H-quinazolin-4-one
CID 163404435

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-fluoro-3H-quinazolin-4-one?
The IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-fluoro-3H-quinazolin-4-one (CID 137108934) is 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-fluoro-3H-quinazolin-4-one is O=c1[nH]c(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(F)cccc12.
What is the InChIKey of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-fluoro-3H-quinazolin-4-one?
The InChIKey is XKMVCWHBPAOQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrF4N2O/c16-9-5-7(4-8(6-9)15(18,19)20)13-21-12-10(14(23)22-13)2-1-3-11(12)17/h1-6H,(H,21,22,23).
What are the key properties of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-fluoro-3H-quinazolin-4-one?
2-[3-bromo-5-(trifluoromethyl)phenyl]-8-fluoro-3H-quinazolin-4-one has a molecular weight of 387.13 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 137108934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).