2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile

C10H9F2NO3S — CID 117406669

IUPAC2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile
SMILESCOc1c(CC#N)cc(F)c(S(C)(=O)=O)c1F
InChIInChI=1S/C10H9F2NO3S/c1-16-9-6(3-4-13)5-7(11)10(8(9)12)17(2,14)15/h5H,3H2,1-2H3
InChIKeyFDLDAHYYIKGNCW-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.44
Rot. Bonds3

About 2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile

2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile (PubChem CID 117406669) has the molecular formula C10H9F2NO3S and a molecular weight of 261.25 g/mol. Its IUPAC name is 2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile
PubChem CID117406669
Molecular FormulaC10H9F2NO3S
Molecular Weight261.25 g/mol
Exact Mass261.03
IUPAC Name2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile
SMILESCOc1c(CC#N)cc(F)c(S(C)(=O)=O)c1F
InChIInChI=1S/C10H9F2NO3S/c1-16-9-6(3-4-13)5-7(11)10(8(9)12)17(2,14)15/h5H,3H2,1-2H3
InChIKeyFDLDAHYYIKGNCW-UHFFFAOYSA-N
XLogP1.44
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile
CID 117322895
2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile
CID 117298346
2-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)acetonitrile
CID 117284972
2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile
CID 117299777
2-(5-fluoro-2-methoxy-3-methylphenyl)acetonitrile
CID 84767808
2-(3-fluoro-2-methoxyphenyl)acetonitrile
CID 46737695
2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile
CID 117293177
2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile
CID 130132944
(4-chloro-3,5-difluoro-2-methoxyphenyl)methanesulfonyl chloride
CID 117469959
2-[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]acetonitrile
CID 84803785
6-(2-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117380582
2-(5-bromo-2-fluoro-4-methoxyphenyl)acetonitrile
CID 84802361

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile?
The IUPAC name of 2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile (CID 117406669) is 2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile.
What is the SMILES notation for 2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile?
The canonical SMILES for 2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile is COc1c(CC#N)cc(F)c(S(C)(=O)=O)c1F.
What is the InChIKey of 2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile?
The InChIKey is FDLDAHYYIKGNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO3S/c1-16-9-6(3-4-13)5-7(11)10(8(9)12)17(2,14)15/h5H,3H2,1-2H3.
What are the key properties of 2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile?
2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile has a molecular weight of 261.25 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile is sourced from PubChem (CID 117406669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).