2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile

C11H12FNO3 — CID 117322895

IUPAC2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)c(OC)c(F)c1OC
InChIInChI=1S/C11H12FNO3/c1-14-8-6-7(4-5-13)10(15-2)9(12)11(8)16-3/h6H,4H2,1-3H3
InChIKeyIOKWGWFZKPCVJK-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.92
Rot. Bonds4

About 2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile

2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile (PubChem CID 117322895) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile
PubChem CID117322895
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)c(OC)c(F)c1OC
InChIInChI=1S/C11H12FNO3/c1-14-8-6-7(4-5-13)10(15-2)9(12)11(8)16-3/h6H,4H2,1-3H3
InChIKeyIOKWGWFZKPCVJK-UHFFFAOYSA-N
XLogP1.92
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-fluoro-2-methoxy-3-methylphenyl)acetonitrile
CID 84767808
2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile
CID 117288174
4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile
CID 171031195
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157
2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile
CID 130132944
2-(3,5-difluoro-2-methoxy-4-methylsulfonylphenyl)acetonitrile
CID 117406669
2-(5-bromo-2-fluoro-4-methoxyphenyl)acetonitrile
CID 84802361
2-(5-chloro-2-fluoro-3-methoxyphenyl)acetonitrile
CID 84775470
2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile
CID 117293177
2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile
CID 117360041
2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile
CID 117299777
2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile
CID 117298346

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile (CID 117322895) is 2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile is COc1cc(CC#N)c(OC)c(F)c1OC.
What is the InChIKey of 2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile?
The InChIKey is IOKWGWFZKPCVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-14-8-6-7(4-5-13)10(15-2)9(12)11(8)16-3/h6H,4H2,1-3H3.
What are the key properties of 2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile?
2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile has a molecular weight of 225.22 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile is sourced from PubChem (CID 117322895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).