(2S)-2-[(3,5-dimethylphenoxy)methyl]-5-fluoro-2,3-dihydro-1-benzofuran

C17H17FO2 — CID 141114126

IUPAC(2S)-2-[(3,5-dimethylphenoxy)methyl]-5-fluoro-2,3-dihydro-1-benzofuran
SMILESCc1cc(C)cc(OC[C@@H]2Cc3cc(F)ccc3O2)c1
InChIInChI=1S/C17H17FO2/c1-11-5-12(2)7-15(6-11)19-10-16-9-13-8-14(18)3-4-17(13)20-16/h3-8,16H,9-10H2,1-2H3/t16-/m0/s1
InChIKeyAOAFMVOKNVKQCO-INIZCTEOSA-N
MW272.32 g/mol
LogP3.83
Rot. Bonds3

About (2S)-2-[(3,5-dimethylphenoxy)methyl]-5-fluoro-2,3-dihydro-1-benzofuran

(2S)-2-[(3,5-dimethylphenoxy)methyl]-5-fluoro-2,3-dihydro-1-benzofuran (PubChem CID 141114126) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethylphenoxy)methyl]-5-fluoro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethylphenoxy)methyl]-5-fluoro-2,3-dihydro-1-benzofuran
PubChem CID141114126
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Name(2S)-2-[(3,5-dimethylphenoxy)methyl]-5-fluoro-2,3-dihydro-1-benzofuran
SMILESCc1cc(C)cc(OC[C@@H]2Cc3cc(F)ccc3O2)c1
InChIInChI=1S/C17H17FO2/c1-11-5-12(2)7-15(6-11)19-10-16-9-13-8-14(18)3-4-17(13)20-16/h3-8,16H,9-10H2,1-2H3/t16-/m0/s1
InChIKeyAOAFMVOKNVKQCO-INIZCTEOSA-N
XLogP3.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]ethanone
CID 66362964
(1S)-1-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]ethanamine
CID 66363116
1-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]ethanamine
CID 66365450
5-fluoro-2-[(2-fluorophenoxy)methyl]-2,3-dihydro-1-benzofuran
CID 66361307
2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluoro-2,3-dihydro-1-benzofuran
CID 115956487
2-[(4-chloro-3-fluorophenoxy)methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 82727713
[2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanol
CID 66364718
[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 92670115
5-chloro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]aniline
CID 66364663
2-[(3-iodophenoxy)methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 66360407
3-chloro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]aniline
CID 107715648
2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-5-fluoro-2,3-dihydro-1-benzofuran
CID 115956641

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethylphenoxy)methyl]-5-fluoro-2,3-dihydro-1-benzofuran?
The IUPAC name of (2S)-2-[(3,5-dimethylphenoxy)methyl]-5-fluoro-2,3-dihydro-1-benzofuran (CID 141114126) is (2S)-2-[(3,5-dimethylphenoxy)methyl]-5-fluoro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for (2S)-2-[(3,5-dimethylphenoxy)methyl]-5-fluoro-2,3-dihydro-1-benzofuran?
The canonical SMILES for (2S)-2-[(3,5-dimethylphenoxy)methyl]-5-fluoro-2,3-dihydro-1-benzofuran is Cc1cc(C)cc(OC[C@@H]2Cc3cc(F)ccc3O2)c1.
What is the InChIKey of (2S)-2-[(3,5-dimethylphenoxy)methyl]-5-fluoro-2,3-dihydro-1-benzofuran?
The InChIKey is AOAFMVOKNVKQCO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17FO2/c1-11-5-12(2)7-15(6-11)19-10-16-9-13-8-14(18)3-4-17(13)20-16/h3-8,16H,9-10H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethylphenoxy)methyl]-5-fluoro-2,3-dihydro-1-benzofuran?
(2S)-2-[(3,5-dimethylphenoxy)methyl]-5-fluoro-2,3-dihydro-1-benzofuran has a molecular weight of 272.32 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethylphenoxy)methyl]-5-fluoro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 141114126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).