2-(cyanomethyl)-5-fluorobenzonitrile

C9H5FN2 — CID 45090709

IUPAC2-(cyanomethyl)-5-fluorobenzonitrile
SMILESN#CCc1ccc(F)cc1C#N
InChIInChI=1S/C9H5FN2/c10-9-2-1-7(3-4-11)8(5-9)6-12/h1-2,5H,3H2
InChIKeyXQBWYQLJKYOIER-UHFFFAOYSA-N
MW160.15 g/mol
LogP1.76
Rot. Bonds1

About 2-(cyanomethyl)-5-fluorobenzonitrile

2-(cyanomethyl)-5-fluorobenzonitrile (PubChem CID 45090709) has the molecular formula C9H5FN2 and a molecular weight of 160.15 g/mol. Its IUPAC name is 2-(cyanomethyl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(cyanomethyl)-5-fluorobenzonitrile
PubChem CID45090709
Molecular FormulaC9H5FN2
Molecular Weight160.15 g/mol
Exact Mass160.04
IUPAC Name2-(cyanomethyl)-5-fluorobenzonitrile
SMILESN#CCc1ccc(F)cc1C#N
InChIInChI=1S/C9H5FN2/c10-9-2-1-7(3-4-11)8(5-9)6-12/h1-2,5H,3H2
InChIKeyXQBWYQLJKYOIER-UHFFFAOYSA-N
XLogP1.76
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile
CID 91883243
5-chloro-2-(cyanomethyl)benzonitrile
CID 12668062
2-benzyl-5-fluorobenzonitrile
CID 166114436
3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile
CID 131536390
2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile
CID 63289453
(2-cyano-4-fluorophenyl)methylcarbamic acid
CID 67439404
2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile
CID 160528574
ethane;2-(5-fluoro-2-methylphenyl)acetonitrile
CID 177006757
2-(cyanomethyl)-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 58126992
5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile
CID 66128937
4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile
CID 170800071
5-fluoro-2-iodobenzonitrile
CID 34175641

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-5-fluorobenzonitrile?
The IUPAC name of 2-(cyanomethyl)-5-fluorobenzonitrile (CID 45090709) is 2-(cyanomethyl)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(cyanomethyl)-5-fluorobenzonitrile?
The canonical SMILES for 2-(cyanomethyl)-5-fluorobenzonitrile is N#CCc1ccc(F)cc1C#N.
What is the InChIKey of 2-(cyanomethyl)-5-fluorobenzonitrile?
The InChIKey is XQBWYQLJKYOIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2/c10-9-2-1-7(3-4-11)8(5-9)6-12/h1-2,5H,3H2.
What are the key properties of 2-(cyanomethyl)-5-fluorobenzonitrile?
2-(cyanomethyl)-5-fluorobenzonitrile has a molecular weight of 160.15 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-5-fluorobenzonitrile is sourced from PubChem (CID 45090709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).