4-fluoro-2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]benzonitrile

C16H12FNO3 — CID 103760042

IUPAC4-fluoro-2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(F)cc1COc1ccc2c(c1)OCC2O
InChIInChI=1S/C16H12FNO3/c17-12-2-1-10(7-18)11(5-12)8-20-13-3-4-14-15(19)9-21-16(14)6-13/h1-6,15,19H,8-9H2
InChIKeyDYSPDHAPLXNPEB-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.70
Rot. Bonds3

About 4-fluoro-2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]benzonitrile

4-fluoro-2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]benzonitrile (PubChem CID 103760042) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 4-fluoro-2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]benzonitrile
PubChem CID103760042
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name4-fluoro-2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(F)cc1COc1ccc2c(c1)OCC2O
InChIInChI=1S/C16H12FNO3/c17-12-2-1-10(7-18)11(5-12)8-20-13-3-4-14-15(19)9-21-16(14)6-13/h1-6,15,19H,8-9H2
InChIKeyDYSPDHAPLXNPEB-UHFFFAOYSA-N
XLogP2.70
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile
CID 103759935
2-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]-4-fluorobenzonitrile
CID 107902761
6-fluoro-2,3-dihydro-1-benzofuran-3-ol
CID 79982529
2-[(4-chlorophenoxy)methyl]-4-fluorobenzonitrile
CID 103759928
6-ethoxy-2,3-dihydro-1-benzofuran-3-ol
CID 63096598
6-[(5-chloro-2-methoxyphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-ol
CID 63096617
3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile
CID 63096900
4-fluoro-2-[(3-iodophenoxy)methyl]benzonitrile
CID 114014305
6-(3-fluoropropoxy)-2,3-dihydro-1-benzofuran-3-ol
CID 81113494
6-[(4-bromo-2-chlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-ol
CID 115690780
2-[[4-bromo-3-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906263
6-[(4-chlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-ol
CID 55178381

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]benzonitrile (CID 103760042) is 4-fluoro-2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]benzonitrile is N#Cc1ccc(F)cc1COc1ccc2c(c1)OCC2O.
What is the InChIKey of 4-fluoro-2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]benzonitrile?
The InChIKey is DYSPDHAPLXNPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c17-12-2-1-10(7-18)11(5-12)8-20-13-3-4-14-15(19)9-21-16(14)6-13/h1-6,15,19H,8-9H2.
What are the key properties of 4-fluoro-2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]benzonitrile?
4-fluoro-2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]benzonitrile has a molecular weight of 285.27 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 103760042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).