4-amino-2-fluoro-3,5-dimethylbenzonitrile

C9H9FN2 — CID 156889855

IUPAC4-amino-2-fluoro-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)c(F)c(C)c1N
InChIInChI=1S/C9H9FN2/c1-5-3-7(4-11)8(10)6(2)9(5)12/h3H,12H2,1-2H3
InChIKeyVITAZNUPWMKCCM-UHFFFAOYSA-N
MW164.18 g/mol
LogP1.90
Rot. Bonds

About 4-amino-2-fluoro-3,5-dimethylbenzonitrile

4-amino-2-fluoro-3,5-dimethylbenzonitrile (PubChem CID 156889855) has the molecular formula C9H9FN2 and a molecular weight of 164.18 g/mol. Its IUPAC name is 4-amino-2-fluoro-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-amino-2-fluoro-3,5-dimethylbenzonitrile
PubChem CID156889855
Molecular FormulaC9H9FN2
Molecular Weight164.18 g/mol
Exact Mass164.07
IUPAC Name4-amino-2-fluoro-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)c(F)c(C)c1N
InChIInChI=1S/C9H9FN2/c1-5-3-7(4-11)8(10)6(2)9(5)12/h3H,12H2,1-2H3
InChIKeyVITAZNUPWMKCCM-UHFFFAOYSA-N
XLogP1.90
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluoro-3,5-dimethylbenzonitrile?
The IUPAC name of 4-amino-2-fluoro-3,5-dimethylbenzonitrile (CID 156889855) is 4-amino-2-fluoro-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-amino-2-fluoro-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-amino-2-fluoro-3,5-dimethylbenzonitrile is Cc1cc(C#N)c(F)c(C)c1N.
What is the InChIKey of 4-amino-2-fluoro-3,5-dimethylbenzonitrile?
The InChIKey is VITAZNUPWMKCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2/c1-5-3-7(4-11)8(10)6(2)9(5)12/h3H,12H2,1-2H3.
What are the key properties of 4-amino-2-fluoro-3,5-dimethylbenzonitrile?
4-amino-2-fluoro-3,5-dimethylbenzonitrile has a molecular weight of 164.18 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluoro-3,5-dimethylbenzonitrile is sourced from PubChem (CID 156889855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).