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

C11H9BrFNO2 — CID 168942530

IUPAC4-bromo-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile
SMILESCOCC1Cc2c(Br)cc(F)c(C#N)c2O1
InChIInChI=1S/C11H9BrFNO2/c1-15-5-6-2-7-9(12)3-10(13)8(4-14)11(7)16-6/h3,6H,2,5H2,1H3
InChIKeyDIYGUBYEEVMNRO-UHFFFAOYSA-N
MW286.10 g/mol
LogP2.41
Rot. Bonds2

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

4-bromo-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile (PubChem CID 168942530) has the molecular formula C11H9BrFNO2 and a molecular weight of 286.10 g/mol. Its IUPAC name is 4-bromo-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile.

Molecular Properties

Compound Name4-bromo-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile
PubChem CID168942530
Molecular FormulaC11H9BrFNO2
Molecular Weight286.10 g/mol
Exact Mass284.98
IUPAC Name4-bromo-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile
SMILESCOCC1Cc2c(Br)cc(F)c(C#N)c2O1
InChIInChI=1S/C11H9BrFNO2/c1-15-5-6-2-7-9(12)3-10(13)8(4-14)11(7)16-6/h3,6H,2,5H2,1H3
InChIKeyDIYGUBYEEVMNRO-UHFFFAOYSA-N
XLogP2.41
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 168942459
methyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate
CID 168942506
6-bromo-4-fluoro-2,3-dimethoxybenzonitrile
CID 117403749
4-fluoro-6-(hydroxymethyl)-1,1a,7,7a-tetrahydrocyclopropa[b]chromene-3-carbonitrile
CID 170065780
2,4-dibromo-6-fluoro-3-methylbenzonitrile
CID 177254799
methyl 2-(3-bromo-4-cyano-5-fluorophenyl)acetate
CID 131402010
4-bromo-2-fluoro-5-methylbenzonitrile
CID 34175419
5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile
CID 117361663
(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-bromo-6-fluoro-4-hydroxybenzonitrile
CID 119017796
(2R)-5-fluoro-2-methoxy-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 125492714
CID 168942486
CID 168942486

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile?
The IUPAC name of 4-bromo-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile (CID 168942530) is 4-bromo-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile.
What is the SMILES notation for 4-bromo-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile?
The canonical SMILES for 4-bromo-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile is COCC1Cc2c(Br)cc(F)c(C#N)c2O1.
What is the InChIKey of 4-bromo-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile?
The InChIKey is DIYGUBYEEVMNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO2/c1-15-5-6-2-7-9(12)3-10(13)8(4-14)11(7)16-6/h3,6H,2,5H2,1H3.
What are the key properties of 4-bromo-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile?
4-bromo-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile has a molecular weight of 286.10 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile is sourced from PubChem (CID 168942530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).