2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile

C11H12FNO2 — CID 117298346

IUPAC2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile
SMILESCOc1c(F)cc(CC#N)c(C)c1OC
InChIInChI=1S/C11H12FNO2/c1-7-8(4-5-13)6-9(12)11(15-3)10(7)14-2/h6H,4H2,1-3H3
InChIKeyZTNHBTCTGQNFME-UHFFFAOYSA-N
MW209.22 g/mol
LogP2.22
Rot. Bonds3

About 2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile

2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile (PubChem CID 117298346) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile
PubChem CID117298346
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile
SMILESCOc1c(F)cc(CC#N)c(C)c1OC
InChIInChI=1S/C11H12FNO2/c1-7-8(4-5-13)6-9(12)11(15-3)10(7)14-2/h6H,4H2,1-3H3
InChIKeyZTNHBTCTGQNFME-UHFFFAOYSA-N
XLogP2.22
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)acetonitrile
CID 117284972
2-(5-fluoro-2-methoxy-3-methylphenyl)acetonitrile
CID 84767808
2-(3-fluoro-4-methoxy-5-methylphenyl)acetonitrile
CID 84767810
2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84783001
2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84805658
2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile
CID 117406669
2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile
CID 130878445
2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile
CID 117322895
2-(3-fluoro-2-methoxyphenyl)acetonitrile
CID 46737695
2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile
CID 117299777
2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile
CID 131628335
2-(2-bromo-5-fluoro-4-methoxyphenyl)acetonitrile
CID 19261417

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile?
The IUPAC name of 2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile (CID 117298346) is 2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile?
The canonical SMILES for 2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile is COc1c(F)cc(CC#N)c(C)c1OC.
What is the InChIKey of 2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile?
The InChIKey is ZTNHBTCTGQNFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-7-8(4-5-13)6-9(12)11(15-3)10(7)14-2/h6H,4H2,1-3H3.
What are the key properties of 2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile?
2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile has a molecular weight of 209.22 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile is sourced from PubChem (CID 117298346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).