(4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone

C17H12BrFO2 — CID 63498188

IUPAC(4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
SMILESCCc1oc2ccccc2c1C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C17H12BrFO2/c1-2-14-16(11-5-3-4-6-15(11)21-14)17(20)10-7-8-12(18)13(19)9-10/h3-9H,2H2,1H3
InChIKeyHEEGQWJEKDLLBD-UHFFFAOYSA-N
MW347.18 g/mol
LogP5.13
Rot. Bonds3

About (4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone

(4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone (PubChem CID 63498188) has the molecular formula C17H12BrFO2 and a molecular weight of 347.18 g/mol. Its IUPAC name is (4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
PubChem CID63498188
Molecular FormulaC17H12BrFO2
Molecular Weight347.18 g/mol
Exact Mass346.00
IUPAC Name(4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
SMILESCCc1oc2ccccc2c1C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C17H12BrFO2/c1-2-14-16(11-5-3-4-6-15(11)21-14)17(20)10-7-8-12(18)13(19)9-10/h3-9H,2H2,1H3
InChIKeyHEEGQWJEKDLLBD-UHFFFAOYSA-N
XLogP5.13
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.18
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen
CID 158208246
(3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
CID 103219720
[2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate
CID 169438137
(3-bromo-4-hydroxyphenyl)-(5-chloro-2-ethyl-1-benzofuran-3-yl)methanone
CID 71512296
methyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate
CID 139697202
2-ethyl-1-(2-ethyl-1-benzofuran-3-yl)butan-1-one
CID 63497652
(5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512091
(3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone
CID 169442050
(6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512090
1-(2-ethyl-1-benzofuran-3-yl)-3-methylbutan-1-one
CID 62957846
(4-hydroxyphenyl)-[2-(2,2,2-trifluoroethyl)-1-benzofuran-3-yl]methanone
CID 139050398
2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,5-dimethylphenoxy]acetic acid
CID 14370134

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone?
The IUPAC name of (4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone (CID 63498188) is (4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone.
What is the SMILES notation for (4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone?
The canonical SMILES for (4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone is CCc1oc2ccccc2c1C(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of (4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone?
The InChIKey is HEEGQWJEKDLLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFO2/c1-2-14-16(11-5-3-4-6-15(11)21-14)17(20)10-7-8-12(18)13(19)9-10/h3-9H,2H2,1H3.
What are the key properties of (4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone?
(4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone has a molecular weight of 347.18 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 63498188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).