(2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran

C16H13Cl2FO — CID 59813989

IUPAC(2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran
SMILESCC[C@H]1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C16H13Cl2FO/c1-2-11-7-9-6-10(19)8-12(16(9)20-11)15-13(17)4-3-5-14(15)18/h3-6,8,11H,2,7H2,1H3/t11-/m0/s1
InChIKeyBZUCYRVPDIVAKW-NSHDSACASA-N
MW311.18 g/mol
LogP5.51
Rot. Bonds2

About (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran

(2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran (PubChem CID 59813989) has the molecular formula C16H13Cl2FO and a molecular weight of 311.18 g/mol. Its IUPAC name is (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name(2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran
PubChem CID59813989
Molecular FormulaC16H13Cl2FO
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name(2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran
SMILESCC[C@H]1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C16H13Cl2FO/c1-2-11-7-9-6-10(19)8-12(16(9)20-11)15-13(17)4-3-5-14(15)18/h3-6,8,11H,2,7H2,1H3/t11-/m0/s1
InChIKeyBZUCYRVPDIVAKW-NSHDSACASA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.18
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran?
The IUPAC name of (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran (CID 59813989) is (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran?
The canonical SMILES for (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran is CC[C@H]1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1.
What is the InChIKey of (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran?
The InChIKey is BZUCYRVPDIVAKW-NSHDSACASA-N. The full InChI is InChI=1S/C16H13Cl2FO/c1-2-11-7-9-6-10(19)8-12(16(9)20-11)15-13(17)4-3-5-14(15)18/h3-6,8,11H,2,7H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran?
(2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran has a molecular weight of 311.18 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 59813989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).