3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C16H13BrF4N2O3 — CID 21265534

IUPAC3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Br)c3c2CC(C)(C)O3)c1=O
InChIInChI=1S/C16H13BrF4N2O3/c1-15(2)6-7-12(9(18)4-8(17)13(7)26-15)23-11(24)5-10(16(19,20)21)22(3)14(23)25/h4-5H,6H2,1-3H3
InChIKeySTHDUTMUJQMDBM-UHFFFAOYSA-N
MW437.19 g/mol
LogP3.17
Rot. Bonds1

About 3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 21265534) has the molecular formula C16H13BrF4N2O3 and a molecular weight of 437.19 g/mol. Its IUPAC name is 3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID21265534
Molecular FormulaC16H13BrF4N2O3
Molecular Weight437.19 g/mol
Exact Mass436.00
IUPAC Name3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Br)c3c2CC(C)(C)O3)c1=O
InChIInChI=1S/C16H13BrF4N2O3/c1-15(2)6-7-12(9(18)4-8(17)13(7)26-15)23-11(24)5-10(16(19,20)21)22(3)14(23)25/h4-5H,6H2,1-3H3
InChIKeySTHDUTMUJQMDBM-UHFFFAOYSA-N
XLogP3.17
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.19
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[7-chloro-5-fluoro-2-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3H-1-benzofuran-2-yl]acetate
CID 69098231
3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134107140
3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265627
3-(4-bromo-5-ethylsulfonyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265612
3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265589
3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 70220600
3-(2-amino-4-chloro-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 86585906
3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21219910
3-(7-chloro-5-fluoro-2-methyl-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026915
3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 56991091
3-(2-fluoro-5-hydroxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174383286
3-[7-chloro-5-fluoro-2-(1-hydroxyethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026904

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 21265534) is 3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Br)c3c2CC(C)(C)O3)c1=O.
What is the InChIKey of 3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is STHDUTMUJQMDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF4N2O3/c1-15(2)6-7-12(9(18)4-8(17)13(7)26-15)23-11(24)5-10(16(19,20)21)22(3)14(23)25/h4-5H,6H2,1-3H3.
What are the key properties of 3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 437.19 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 21265534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).