6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile

C12H12FNO3 — CID 168942459

IUPAC6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile
SMILESCOCC1Cc2c(CO)cc(F)c(C#N)c2O1
InChIInChI=1S/C12H12FNO3/c1-16-6-8-3-9-7(5-15)2-11(13)10(4-14)12(9)17-8/h2,8,15H,3,5-6H2,1H3
InChIKeyZUDLQIBQDZOCMY-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.14
Rot. Bonds3

About 6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile

6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile (PubChem CID 168942459) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile.

Molecular Properties

Compound Name6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile
PubChem CID168942459
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile
SMILESCOCC1Cc2c(CO)cc(F)c(C#N)c2O1
InChIInChI=1S/C12H12FNO3/c1-16-6-8-3-9-7(5-15)2-11(13)10(4-14)12(9)17-8/h2,8,15H,3,5-6H2,1H3
InChIKeyZUDLQIBQDZOCMY-UHFFFAOYSA-N
XLogP1.14
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 168942530
methyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate
CID 168942506
4-fluoro-6-(hydroxymethyl)-1,1a,7,7a-tetrahydrocyclopropa[b]chromene-3-carbonitrile
CID 170065780
2-fluoro-4-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 175452191
methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate
CID 131530370
(4aR,6S)-10,11-difluoro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine-8-carbonitrile
CID 135384324
2-(4,5,6,7-tetrafluoro-2,3-dihydro-1-benzofuran-2-yl)acetonitrile
CID 117045861
2-(hydroxymethyl)-4,5-dimethylbenzonitrile
CID 131610761
3-fluoro-5-(hydroxymethyl)-6-methoxypyridine-2-carbonitrile
CID 55253048
5-amino-4-fluoro-2-(methoxymethyl)benzonitrile
CID 125426880
2,6-difluoro-4-prop-1-en-2-ylbenzonitrile
CID 148649310
2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile
CID 131297253

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile?
The IUPAC name of 6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile (CID 168942459) is 6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile.
What is the SMILES notation for 6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile?
The canonical SMILES for 6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile is COCC1Cc2c(CO)cc(F)c(C#N)c2O1.
What is the InChIKey of 6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile?
The InChIKey is ZUDLQIBQDZOCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-16-6-8-3-9-7(5-15)2-11(13)10(4-14)12(9)17-8/h2,8,15H,3,5-6H2,1H3.
What are the key properties of 6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile?
6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile has a molecular weight of 237.23 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile is sourced from PubChem (CID 168942459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).