5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran

C16H14ClFO — CID 61085337

IUPAC5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(C(Cl)c2ccc3c(c2)CCO3)cc1F
InChIInChI=1S/C16H14ClFO/c1-10-2-3-13(9-14(10)18)16(17)12-4-5-15-11(8-12)6-7-19-15/h2-5,8-9,16H,6-7H2,1H3
InChIKeyZDTFRPMGYNYPND-UHFFFAOYSA-N
MW276.74 g/mol
LogP4.40
Rot. Bonds2

About 5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran

5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 61085337) has the molecular formula C16H14ClFO and a molecular weight of 276.74 g/mol. Its IUPAC name is 5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID61085337
Molecular FormulaC16H14ClFO
Molecular Weight276.74 g/mol
Exact Mass276.07
IUPAC Name5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(C(Cl)c2ccc3c(c2)CCO3)cc1F
InChIInChI=1S/C16H14ClFO/c1-10-2-3-13(9-14(10)18)16(17)12-4-5-15-11(8-12)6-7-19-15/h2-5,8-9,16H,6-7H2,1H3
InChIKeyZDTFRPMGYNYPND-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[chloro-(3-chloro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63429924
5-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 63430473
5-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63429922
5-[chloro(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63430140
1-(3,4-dihydro-2H-chromen-6-yl)-1-(3-fluoro-4-methylphenyl)-N-methylmethanamine
CID 61027481
5-[chloro-(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63430181
(3,4-difluorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanol
CID 61100595
5-[chloro-(3,4-diethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 115482879
5-[chloro(naphthalen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63430345
6-[chloro-(5-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63435317
6-[chloro-(4-chlorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63434966
2,3-dihydro-1-benzofuran-5-yl-(3-fluoro-4-methoxyphenyl)methanol
CID 62198679

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (CID 61085337) is 5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is Cc1ccc(C(Cl)c2ccc3c(c2)CCO3)cc1F.
What is the InChIKey of 5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is ZDTFRPMGYNYPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO/c1-10-2-3-13(9-14(10)18)16(17)12-4-5-15-11(8-12)6-7-19-15/h2-5,8-9,16H,6-7H2,1H3.
What are the key properties of 5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 276.74 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 61085337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).