6-bromo-3-(4-fluorophenyl)-3-propyl-1H-2-benzofuran

C17H16BrFO — CID 173273612

IUPAC6-bromo-3-(4-fluorophenyl)-3-propyl-1H-2-benzofuran
SMILESCCCC1(c2ccc(F)cc2)OCc2cc(Br)ccc21
InChIInChI=1S/C17H16BrFO/c1-2-9-17(13-3-6-15(19)7-4-13)16-8-5-14(18)10-12(16)11-20-17/h3-8,10H,2,9,11H2,1H3
InChIKeyMCLMBIWPAWBPRM-UHFFFAOYSA-N
MW335.22 g/mol
LogP5.16
Rot. Bonds3

About 6-bromo-3-(4-fluorophenyl)-3-propyl-1H-2-benzofuran

6-bromo-3-(4-fluorophenyl)-3-propyl-1H-2-benzofuran (PubChem CID 173273612) has the molecular formula C17H16BrFO and a molecular weight of 335.22 g/mol. Its IUPAC name is 6-bromo-3-(4-fluorophenyl)-3-propyl-1H-2-benzofuran.

Molecular Properties

Compound Name6-bromo-3-(4-fluorophenyl)-3-propyl-1H-2-benzofuran
PubChem CID173273612
Molecular FormulaC17H16BrFO
Molecular Weight335.22 g/mol
Exact Mass334.04
IUPAC Name6-bromo-3-(4-fluorophenyl)-3-propyl-1H-2-benzofuran
SMILESCCCC1(c2ccc(F)cc2)OCc2cc(Br)ccc21
InChIInChI=1S/C17H16BrFO/c1-2-9-17(13-3-6-15(19)7-4-13)16-8-5-14(18)10-12(16)11-20-17/h3-8,10H,2,9,11H2,1H3
InChIKeyMCLMBIWPAWBPRM-UHFFFAOYSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.22
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(S)-(+)-3-(5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 10156486
(R)-(-)-3-(5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 10134235
1-(4'-Fluorophenyl)-1-(3-dimethylaminopropyl)-5-bromophthalane
CID 10150457
3-(4-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 46914329
5-Bromo-1,3-dihydro-2-benzofuran
CID 52988095
6-Bromo-1,1-dimethyl-1,3-dihydro-2-benzofuran
CID 57803842
5-Bromo-1,1-dimethyl-1,3-dihydro-2-benzofuran
CID 68488208
4-Bromo-11-oxatricyclo[6.2.1.0,2,7]undeca-2,4,6-triene
CID 90076640
6-bromo-1,1-dimethyl-3,4-dihydro-1H-2-benzopyran
CID 139328426
2-(3-Bromo-4-fluorophenyl)-2-methyloxetane
CID 154575257
2-(4-Bromo-3-fluorophenyl)-2-methyloxetane
CID 154575258
(1S)-5-bromo-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 29922586

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-fluorophenyl)-3-propyl-1H-2-benzofuran?
The IUPAC name of 6-bromo-3-(4-fluorophenyl)-3-propyl-1H-2-benzofuran (CID 173273612) is 6-bromo-3-(4-fluorophenyl)-3-propyl-1H-2-benzofuran.
What is the SMILES notation for 6-bromo-3-(4-fluorophenyl)-3-propyl-1H-2-benzofuran?
The canonical SMILES for 6-bromo-3-(4-fluorophenyl)-3-propyl-1H-2-benzofuran is CCCC1(c2ccc(F)cc2)OCc2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-(4-fluorophenyl)-3-propyl-1H-2-benzofuran?
The InChIKey is MCLMBIWPAWBPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO/c1-2-9-17(13-3-6-15(19)7-4-13)16-8-5-14(18)10-12(16)11-20-17/h3-8,10H,2,9,11H2,1H3.
What are the key properties of 6-bromo-3-(4-fluorophenyl)-3-propyl-1H-2-benzofuran?
6-bromo-3-(4-fluorophenyl)-3-propyl-1H-2-benzofuran has a molecular weight of 335.22 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-fluorophenyl)-3-propyl-1H-2-benzofuran is sourced from PubChem (CID 173273612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).