5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran

C18H18BrFO — CID 63447486

IUPAC5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Br)Cc3cccc(F)c3)ccc2O1
InChIInChI=1S/C18H18BrFO/c1-18(2)11-14-10-13(6-7-17(14)21-18)16(19)9-12-4-3-5-15(20)8-12/h3-8,10,16H,9,11H2,1-2H3
InChIKeyHMTYUYQGPRBZCO-UHFFFAOYSA-N
MW349.24 g/mol
LogP5.22
Rot. Bonds3

About 5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran

5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran (PubChem CID 63447486) has the molecular formula C18H18BrFO and a molecular weight of 349.24 g/mol. Its IUPAC name is 5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran
PubChem CID63447486
Molecular FormulaC18H18BrFO
Molecular Weight349.24 g/mol
Exact Mass348.05
IUPAC Name5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Br)Cc3cccc(F)c3)ccc2O1
InChIInChI=1S/C18H18BrFO/c1-18(2)11-14-10-13(6-7-17(14)21-18)16(19)9-12-4-3-5-15(20)8-12/h3-8,10,16H,9,11H2,1-2H3
InChIKeyHMTYUYQGPRBZCO-UHFFFAOYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.24
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447349
5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran
CID 65427934
5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran
CID 114876169
5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447881
5-(1-bromo-2-methylpropyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447752
5-(1-bromo-2-ethylbutyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447709
1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene
CID 63439710
5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447840
1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene
CID 63440508
(2,3-difluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol
CID 62660576
(2,3-difluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanamine
CID 62648407
3-[1-bromo-2-(3-fluorophenyl)ethyl]furan
CID 63018725

Frequently Asked Questions

What is the IUPAC name of 5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran (CID 63447486) is 5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran is CC1(C)Cc2cc(C(Br)Cc3cccc(F)c3)ccc2O1.
What is the InChIKey of 5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is HMTYUYQGPRBZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFO/c1-18(2)11-14-10-13(6-7-17(14)21-18)16(19)9-12-4-3-5-15(20)8-12/h3-8,10,16H,9,11H2,1-2H3.
What are the key properties of 5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran?
5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 349.24 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-bromo-2-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 63447486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).