5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile

C15H19FN2 — CID 63476932

IUPAC5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile
SMILESCC1CCCC(C)C1Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H19FN2/c1-10-4-3-5-11(2)15(10)18-13-6-7-14(16)12(8-13)9-17/h6-8,10-11,15,18H,3-5H2,1-2H3
InChIKeyKYWDFGXHRVCKRV-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.93
Rot. Bonds2

About 5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile

5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile (PubChem CID 63476932) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile
PubChem CID63476932
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile
SMILESCC1CCCC(C)C1Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H19FN2/c1-10-4-3-5-11(2)15(10)18-13-6-7-14(16)12(8-13)9-17/h6-8,10-11,15,18H,3-5H2,1-2H3
InChIKeyKYWDFGXHRVCKRV-UHFFFAOYSA-N
XLogP3.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile (CID 63476932) is 5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile is CC1CCCC(C)C1Nc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile?
The InChIKey is KYWDFGXHRVCKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c1-10-4-3-5-11(2)15(10)18-13-6-7-14(16)12(8-13)9-17/h6-8,10-11,15,18H,3-5H2,1-2H3.
What are the key properties of 5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile?
5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile has a molecular weight of 246.33 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile is sourced from PubChem (CID 63476932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).