4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile

C10H7FN2O — CID 171031195

IUPAC4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(CC#N)c(F)cc1C#N
InChIInChI=1S/C10H7FN2O/c1-14-10-5-7(2-3-12)9(11)4-8(10)6-13/h4-5H,2H2,1H3
InChIKeyBQPAAEPMBAIHDH-UHFFFAOYSA-N
MW190.18 g/mol
LogP1.77
Rot. Bonds2

About 4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile

4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile (PubChem CID 171031195) has the molecular formula C10H7FN2O and a molecular weight of 190.18 g/mol. Its IUPAC name is 4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile
PubChem CID171031195
Molecular FormulaC10H7FN2O
Molecular Weight190.18 g/mol
Exact Mass190.05
IUPAC Name4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(CC#N)c(F)cc1C#N
InChIInChI=1S/C10H7FN2O/c1-14-10-5-7(2-3-12)9(11)4-8(10)6-13/h4-5H,2H2,1H3
InChIKeyBQPAAEPMBAIHDH-UHFFFAOYSA-N
XLogP1.77
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031351
2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile
CID 130132944
2-(5-bromo-2-fluoro-4-methoxyphenyl)acetonitrile
CID 84802361
2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile
CID 117322895
5-fluoro-4-methoxy-2-(methoxymethyl)benzonitrile
CID 117284977
2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile
CID 117288174
2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile
CID 171007005
2-(4-fluoro-5-hydroxy-2-methoxyphenyl)acetonitrile
CID 117278527
2-(2-bromo-5-fluoro-4-methoxyphenyl)acetonitrile
CID 19261417
2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
CID 84802364
5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353
5-fluoro-4-[2-[4-[2-(2-fluoro-4-isocyano-5-methoxyphenyl)ethyl]piperazin-1-yl]ethyl]-2-methoxybenzonitrile
CID 123452490

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile?
The IUPAC name of 4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile (CID 171031195) is 4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile.
What is the SMILES notation for 4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile?
The canonical SMILES for 4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile is COc1cc(CC#N)c(F)cc1C#N.
What is the InChIKey of 4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile?
The InChIKey is BQPAAEPMBAIHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O/c1-14-10-5-7(2-3-12)9(11)4-8(10)6-13/h4-5H,2H2,1H3.
What are the key properties of 4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile?
4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile has a molecular weight of 190.18 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile is sourced from PubChem (CID 171031195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).