2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-fluoro-5-methylanilino)acetonitrile

C17H21FN2 — CID 103277249

IUPAC2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-fluoro-5-methylanilino)acetonitrile
SMILESCC1=CC(C)CC(C(C#N)Nc2cc(C)cc(F)c2)C1
InChIInChI=1S/C17H21FN2/c1-11-4-12(2)6-14(5-11)17(10-19)20-16-8-13(3)7-15(18)9-16/h4,7-9,11,14,17,20H,5-6H2,1-3H3
InChIKeyRYGBTZIEYLZGRZ-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.43
Rot. Bonds3

About 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-fluoro-5-methylanilino)acetonitrile

2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-fluoro-5-methylanilino)acetonitrile (PubChem CID 103277249) has the molecular formula C17H21FN2 and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-fluoro-5-methylanilino)acetonitrile.

Molecular Properties

Compound Name2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-fluoro-5-methylanilino)acetonitrile
PubChem CID103277249
Molecular FormulaC17H21FN2
Molecular Weight272.37 g/mol
Exact Mass272.17
IUPAC Name2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-fluoro-5-methylanilino)acetonitrile
SMILESCC1=CC(C)CC(C(C#N)Nc2cc(C)cc(F)c2)C1
InChIInChI=1S/C17H21FN2/c1-11-4-12(2)6-14(5-11)17(10-19)20-16-8-13(3)7-15(18)9-16/h4,7-9,11,14,17,20H,5-6H2,1-3H3
InChIKeyRYGBTZIEYLZGRZ-UHFFFAOYSA-N
XLogP4.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-fluoro-5-methylanilino)acetonitrile?
The IUPAC name of 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-fluoro-5-methylanilino)acetonitrile (CID 103277249) is 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-fluoro-5-methylanilino)acetonitrile.
What is the SMILES notation for 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-fluoro-5-methylanilino)acetonitrile?
The canonical SMILES for 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-fluoro-5-methylanilino)acetonitrile is CC1=CC(C)CC(C(C#N)Nc2cc(C)cc(F)c2)C1.
What is the InChIKey of 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-fluoro-5-methylanilino)acetonitrile?
The InChIKey is RYGBTZIEYLZGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2/c1-11-4-12(2)6-14(5-11)17(10-19)20-16-8-13(3)7-15(18)9-16/h4,7-9,11,14,17,20H,5-6H2,1-3H3.
What are the key properties of 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-fluoro-5-methylanilino)acetonitrile?
2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-fluoro-5-methylanilino)acetonitrile has a molecular weight of 272.37 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-fluoro-5-methylanilino)acetonitrile is sourced from PubChem (CID 103277249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).