2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran

C13H14ClFO — CID 66778604

IUPAC2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran
SMILESCc1c(C(Cl)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C13H14ClFO/c1-7(2)12(14)13-8(3)10-6-9(15)4-5-11(10)16-13/h4-7,12H,1-3H3
InChIKeyLHDKCGXEXXNRMC-UHFFFAOYSA-N
MW240.70 g/mol
LogP4.82
Rot. Bonds2

About 2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran

2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran (PubChem CID 66778604) has the molecular formula C13H14ClFO and a molecular weight of 240.70 g/mol. Its IUPAC name is 2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran.

Molecular Properties

Compound Name2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran
PubChem CID66778604
Molecular FormulaC13H14ClFO
Molecular Weight240.70 g/mol
Exact Mass240.07
IUPAC Name2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran
SMILESCc1c(C(Cl)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C13H14ClFO/c1-7(2)12(14)13-8(3)10-6-9(15)4-5-11(10)16-13/h4-7,12H,1-3H3
InChIKeyLHDKCGXEXXNRMC-UHFFFAOYSA-N
XLogP4.82
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.70
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-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

(3,5-dimethylphenyl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanol
CID 105079226
2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran
CID 66777694
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-ol
CID 105110464
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-propan-2-yloxyethanamine
CID 105168110
5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran
CID 167466483
1-(2-chlorophenyl)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 105099607
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol
CID 105081653
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-N-methyl-1-(4-methylphenyl)methanamine
CID 105092272
[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-propan-2-yloxyethyl]hydrazine
CID 105323650
[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylpentyl]hydrazine
CID 105298446
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(2-methylphenyl)ethanol
CID 105078061
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4-methylpent-4-en-1-ol
CID 105127366

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran?
The IUPAC name of 2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran (CID 66778604) is 2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran.
What is the SMILES notation for 2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran?
The canonical SMILES for 2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran is Cc1c(C(Cl)C(C)C)oc2ccc(F)cc12.
What is the InChIKey of 2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran?
The InChIKey is LHDKCGXEXXNRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO/c1-7(2)12(14)13-8(3)10-6-9(15)4-5-11(10)16-13/h4-7,12H,1-3H3.
What are the key properties of 2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran?
2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran has a molecular weight of 240.70 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran is sourced from PubChem (CID 66778604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).