(3-bromo-4-fluorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone

C17H12BrFO2 — CID 63545779

IUPAC(3-bromo-4-fluorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)c3ccc(F)c(Br)c3)c(C)c2c1
InChIInChI=1S/C17H12BrFO2/c1-9-3-6-15-12(7-9)10(2)17(21-15)16(20)11-4-5-14(19)13(18)8-11/h3-8H,1-2H3
InChIKeyONQYATPZZUQFTE-UHFFFAOYSA-N
MW347.18 g/mol
LogP5.18
Rot. Bonds2

About (3-bromo-4-fluorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone

(3-bromo-4-fluorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone (PubChem CID 63545779) has the molecular formula C17H12BrFO2 and a molecular weight of 347.18 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone
PubChem CID63545779
Molecular FormulaC17H12BrFO2
Molecular Weight347.18 g/mol
Exact Mass346.00
IUPAC Name(3-bromo-4-fluorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)c3ccc(F)c(Br)c3)c(C)c2c1
InChIInChI=1S/C17H12BrFO2/c1-9-3-6-15-12(7-9)10(2)17(21-15)16(20)11-4-5-14(19)13(18)8-11/h3-8H,1-2H3
InChIKeyONQYATPZZUQFTE-UHFFFAOYSA-N
XLogP5.18
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.18
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-fluorophenyl)-(6-bromo-3-methyl-1-benzofuran-2-yl)methanone
CID 102949376
(3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 63549321
1-(3,5-dimethyl-1-benzofuran-2-yl)ethanone
CID 15841993
(3,4-dimethylphenyl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 112723127
(3-bromophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 60706471
(4-bromothiophen-2-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone
CID 107355103
(3,5-dimethyl-1-benzofuran-2-yl)-(2,5-dimethylphenyl)methanone
CID 43394206
(5-bromo-3-methyl-1-benzofuran-2-yl)-(3-bromophenyl)methanone
CID 28880631
(5-bromo-3-methyl-1-benzofuran-2-yl)-(3,4-dichlorophenyl)methanone
CID 2767305
(3-bromo-4-fluorophenyl)-(5-methylfuran-2-yl)methanone
CID 79735004
(5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone
CID 103606800
(5-fluoro-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone
CID 103606798

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone?
The IUPAC name of (3-bromo-4-fluorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone (CID 63545779) is (3-bromo-4-fluorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for (3-bromo-4-fluorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone is Cc1ccc2oc(C(=O)c3ccc(F)c(Br)c3)c(C)c2c1.
What is the InChIKey of (3-bromo-4-fluorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone?
The InChIKey is ONQYATPZZUQFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFO2/c1-9-3-6-15-12(7-9)10(2)17(21-15)16(20)11-4-5-14(19)13(18)8-11/h3-8H,1-2H3.
What are the key properties of (3-bromo-4-fluorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone?
(3-bromo-4-fluorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone has a molecular weight of 347.18 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 63545779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).