2-(1-cyanopropyl)-6-fluorobenzonitrile

C11H9FN2 — CID 130134605

IUPAC2-(1-cyanopropyl)-6-fluorobenzonitrile
SMILESCCC(C#N)c1cccc(F)c1C#N
InChIInChI=1S/C11H9FN2/c1-2-8(6-13)9-4-3-5-11(12)10(9)7-14/h3-5,8H,2H2,1H3
InChIKeyZUOSJJNKCNIESG-UHFFFAOYSA-N
MW188.20 g/mol
LogP2.71
Rot. Bonds2

About 2-(1-cyanopropyl)-6-fluorobenzonitrile

2-(1-cyanopropyl)-6-fluorobenzonitrile (PubChem CID 130134605) has the molecular formula C11H9FN2 and a molecular weight of 188.20 g/mol. Its IUPAC name is 2-(1-cyanopropyl)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(1-cyanopropyl)-6-fluorobenzonitrile
PubChem CID130134605
Molecular FormulaC11H9FN2
Molecular Weight188.20 g/mol
Exact Mass188.07
IUPAC Name2-(1-cyanopropyl)-6-fluorobenzonitrile
SMILESCCC(C#N)c1cccc(F)c1C#N
InChIInChI=1S/C11H9FN2/c1-2-8(6-13)9-4-3-5-11(12)10(9)7-14/h3-5,8H,2H2,1H3
InChIKeyZUOSJJNKCNIESG-UHFFFAOYSA-N
XLogP2.71
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-amino-3-fluorophenyl)butanenitrile
CID 130134706
2-fluoro-6-propan-2-ylbenzonitrile
CID 59589078
(2S)-2-naphthalen-1-ylbutanenitrile
CID 132595059
2-(2,3-dichlorophenyl)butanenitrile
CID 89480048
2-[(S)-cyano-(4-fluorophenyl)methyl]-6-fluorobenzonitrile
CID 6933606
methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate
CID 146625013
2-(1-amino-2-oxopropyl)-6-fluorobenzonitrile
CID 55296124
2-[(S)-cyano(thiophen-2-yl)methyl]-6-fluorobenzonitrile
CID 6933760
2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile
CID 79512921
2-[(1R)-1-aminoprop-2-enyl]-6-fluorobenzonitrile
CID 55274364
2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile
CID 43778303
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanopropyl)-6-fluorobenzonitrile?
The IUPAC name of 2-(1-cyanopropyl)-6-fluorobenzonitrile (CID 130134605) is 2-(1-cyanopropyl)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(1-cyanopropyl)-6-fluorobenzonitrile?
The canonical SMILES for 2-(1-cyanopropyl)-6-fluorobenzonitrile is CCC(C#N)c1cccc(F)c1C#N.
What is the InChIKey of 2-(1-cyanopropyl)-6-fluorobenzonitrile?
The InChIKey is ZUOSJJNKCNIESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2/c1-2-8(6-13)9-4-3-5-11(12)10(9)7-14/h3-5,8H,2H2,1H3.
What are the key properties of 2-(1-cyanopropyl)-6-fluorobenzonitrile?
2-(1-cyanopropyl)-6-fluorobenzonitrile has a molecular weight of 188.20 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanopropyl)-6-fluorobenzonitrile is sourced from PubChem (CID 130134605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).