2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran

C14H18ClFO — CID 66362279

IUPAC2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran
SMILESCC(C)C(CCl)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C14H18ClFO/c1-9(2)11(8-15)7-13-6-10-5-12(16)3-4-14(10)17-13/h3-5,9,11,13H,6-8H2,1-2H3
InChIKeyNEPBPXIGGRRFCS-UHFFFAOYSA-N
MW256.75 g/mol
LogP4.03
Rot. Bonds4

About 2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran

2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran (PubChem CID 66362279) has the molecular formula C14H18ClFO and a molecular weight of 256.75 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran
PubChem CID66362279
Molecular FormulaC14H18ClFO
Molecular Weight256.75 g/mol
Exact Mass256.10
IUPAC Name2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran
SMILESCC(C)C(CCl)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C14H18ClFO/c1-9(2)11(8-15)7-13-6-10-5-12(16)3-4-14(10)17-13/h3-5,9,11,13H,6-8H2,1-2H3
InChIKeyNEPBPXIGGRRFCS-UHFFFAOYSA-N
XLogP4.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran (CID 66362279) is 2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran is CC(C)C(CCl)CC1Cc2cc(F)ccc2O1.
What is the InChIKey of 2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran?
The InChIKey is NEPBPXIGGRRFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO/c1-9(2)11(8-15)7-13-6-10-5-12(16)3-4-14(10)17-13/h3-5,9,11,13H,6-8H2,1-2H3.
What are the key properties of 2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran?
2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran has a molecular weight of 256.75 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 66362279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).