4-amino-2-fluoro-3-methylbenzonitrile;ethane

C10H13FN2 — CID 144708474

IUPAC4-amino-2-fluoro-3-methylbenzonitrile;ethane
SMILESCC.Cc1c(N)ccc(C#N)c1F
InChIInChI=1S/C8H7FN2.C2H6/c1-5-7(11)3-2-6(4-10)8(5)9;1-2/h2-3H,11H2,1H3;1-2H3
InChIKeyAYSKPPGDEQQVIN-UHFFFAOYSA-N
MW180.23 g/mol
LogP2.61
Rot. Bonds

About 4-amino-2-fluoro-3-methylbenzonitrile;ethane

4-amino-2-fluoro-3-methylbenzonitrile;ethane (PubChem CID 144708474) has the molecular formula C10H13FN2 and a molecular weight of 180.23 g/mol. Its IUPAC name is 4-amino-2-fluoro-3-methylbenzonitrile;ethane.

Molecular Properties

Compound Name4-amino-2-fluoro-3-methylbenzonitrile;ethane
PubChem CID144708474
Molecular FormulaC10H13FN2
Molecular Weight180.23 g/mol
Exact Mass180.11
IUPAC Name4-amino-2-fluoro-3-methylbenzonitrile;ethane
SMILESCC.Cc1c(N)ccc(C#N)c1F
InChIInChI=1S/C8H7FN2.C2H6/c1-5-7(11)3-2-6(4-10)8(5)9;1-2/h2-3H,11H2,1H3;1-2H3
InChIKeyAYSKPPGDEQQVIN-UHFFFAOYSA-N
XLogP2.61
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-2-methylaniline;ethane
CID 143670035
4-acetyl-2-fluoro-3-methylbenzonitrile
CID 131525272
2-acetyl-4-amino-3-methylbenzonitrile
CID 171013379
3-amino-6-cyano-2-methylbenzenesulfonamide
CID 150282690
4-amino-2-fluoro-3,5-dimethylbenzonitrile
CID 156889855
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
2-(4-cyano-3-fluoro-2-methylphenyl)acetic acid
CID 67513919
3-amino-4-bromo-2-fluorobenzonitrile
CID 162341586
3-amino-2-fluoro-6-methylbenzonitrile
CID 83410294
4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile
CID 159254709
2-amino-4-(4-fluorophenyl)benzonitrile;ethane
CID 143899726
2-amino-5-fluorobenzonitrile
CID 2737704

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluoro-3-methylbenzonitrile;ethane?
The IUPAC name of 4-amino-2-fluoro-3-methylbenzonitrile;ethane (CID 144708474) is 4-amino-2-fluoro-3-methylbenzonitrile;ethane.
What is the SMILES notation for 4-amino-2-fluoro-3-methylbenzonitrile;ethane?
The canonical SMILES for 4-amino-2-fluoro-3-methylbenzonitrile;ethane is CC.Cc1c(N)ccc(C#N)c1F.
What is the InChIKey of 4-amino-2-fluoro-3-methylbenzonitrile;ethane?
The InChIKey is AYSKPPGDEQQVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2.C2H6/c1-5-7(11)3-2-6(4-10)8(5)9;1-2/h2-3H,11H2,1H3;1-2H3.
What are the key properties of 4-amino-2-fluoro-3-methylbenzonitrile;ethane?
4-amino-2-fluoro-3-methylbenzonitrile;ethane has a molecular weight of 180.23 g/mol, XLogP of 2.61, 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-methylbenzonitrile;ethane is sourced from PubChem (CID 144708474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).