2-(2,6-difluoro-4-methoxyphenyl)acetonitrile

C9H7F2NO — CID 3869500

IUPAC2-(2,6-difluoro-4-methoxyphenyl)acetonitrile
SMILESCOc1cc(F)c(CC#N)c(F)c1
InChIInChI=1S/C9H7F2NO/c1-13-6-4-8(10)7(2-3-12)9(11)5-6/h4-5H,2H2,1H3
InChIKeyQIAUDGXIPNBTDC-UHFFFAOYSA-N
MW183.16 g/mol
LogP2.04
Rot. Bonds2

About 2-(2,6-difluoro-4-methoxyphenyl)acetonitrile

2-(2,6-difluoro-4-methoxyphenyl)acetonitrile (PubChem CID 3869500) has the molecular formula C9H7F2NO and a molecular weight of 183.16 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2,6-difluoro-4-methoxyphenyl)acetonitrile
PubChem CID3869500
Molecular FormulaC9H7F2NO
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name2-(2,6-difluoro-4-methoxyphenyl)acetonitrile
SMILESCOc1cc(F)c(CC#N)c(F)c1
InChIInChI=1S/C9H7F2NO/c1-13-6-4-8(10)7(2-3-12)9(11)5-6/h4-5H,2H2,1H3
InChIKeyQIAUDGXIPNBTDC-UHFFFAOYSA-N
XLogP2.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(2,6-difluoro-4-methoxyphenyl)acetonitrile (CID 3869500) is 2-(2,6-difluoro-4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2,6-difluoro-4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2,6-difluoro-4-methoxyphenyl)acetonitrile is COc1cc(F)c(CC#N)c(F)c1.
What is the InChIKey of 2-(2,6-difluoro-4-methoxyphenyl)acetonitrile?
The InChIKey is QIAUDGXIPNBTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO/c1-13-6-4-8(10)7(2-3-12)9(11)5-6/h4-5H,2H2,1H3.
What are the key properties of 2-(2,6-difluoro-4-methoxyphenyl)acetonitrile?
2-(2,6-difluoro-4-methoxyphenyl)acetonitrile has a molecular weight of 183.16 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 3869500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).