2-[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]acetonitrile

C16H10Cl2FNO — CID 58646956

IUPAC2-[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]acetonitrile
SMILESN#CC[C@H]1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C16H10Cl2FNO/c17-13-2-1-3-14(18)15(13)12-8-10(19)6-9-7-11(4-5-20)21-16(9)12/h1-3,6,8,11H,4,7H2/t11-/m0/s1
InChIKeySVBOSQQQOFYZNR-NSHDSACASA-N
MW322.17 g/mol
LogP5.02
Rot. Bonds2

About 2-[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]acetonitrile

2-[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]acetonitrile (PubChem CID 58646956) has the molecular formula C16H10Cl2FNO and a molecular weight of 322.17 g/mol. Its IUPAC name is 2-[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]acetonitrile
PubChem CID58646956
Molecular FormulaC16H10Cl2FNO
Molecular Weight322.17 g/mol
Exact Mass321.01
IUPAC Name2-[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]acetonitrile
SMILESN#CC[C@H]1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C16H10Cl2FNO/c17-13-2-1-3-14(18)15(13)12-8-10(19)6-9-7-11(4-5-20)21-16(9)12/h1-3,6,8,11H,4,7H2/t11-/m0/s1
InChIKeySVBOSQQQOFYZNR-NSHDSACASA-N
XLogP5.02
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.17
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]acetonitrile?
The IUPAC name of 2-[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]acetonitrile (CID 58646956) is 2-[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]acetonitrile?
The canonical SMILES for 2-[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]acetonitrile is N#CC[C@H]1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1.
What is the InChIKey of 2-[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]acetonitrile?
The InChIKey is SVBOSQQQOFYZNR-NSHDSACASA-N. The full InChI is InChI=1S/C16H10Cl2FNO/c17-13-2-1-3-14(18)15(13)12-8-10(19)6-9-7-11(4-5-20)21-16(9)12/h1-3,6,8,11H,4,7H2/t11-/m0/s1.
What are the key properties of 2-[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]acetonitrile?
2-[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]acetonitrile has a molecular weight of 322.17 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]acetonitrile is sourced from PubChem (CID 58646956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).