3-fluoro-5-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile

C17H23FN2 — CID 102817183

IUPAC3-fluoro-5-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile
SMILESCC1(C)CC(Nc2cc(F)cc(C#N)c2)CC(C)(C)C1
InChIInChI=1S/C17H23FN2/c1-16(2)8-15(9-17(3,4)11-16)20-14-6-12(10-19)5-13(18)7-14/h5-7,15,20H,8-9,11H2,1-4H3
InChIKeyGRHLBOIMZYYUCQ-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.71
Rot. Bonds2

About 3-fluoro-5-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile

3-fluoro-5-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile (PubChem CID 102817183) has the molecular formula C17H23FN2 and a molecular weight of 274.38 g/mol. Its IUPAC name is 3-fluoro-5-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile
PubChem CID102817183
Molecular FormulaC17H23FN2
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name3-fluoro-5-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile
SMILESCC1(C)CC(Nc2cc(F)cc(C#N)c2)CC(C)(C)C1
InChIInChI=1S/C17H23FN2/c1-16(2)8-15(9-17(3,4)11-16)20-14-6-12(10-19)5-13(18)7-14/h5-7,15,20H,8-9,11H2,1-4H3
InChIKeyGRHLBOIMZYYUCQ-UHFFFAOYSA-N
XLogP4.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile?
The IUPAC name of 3-fluoro-5-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile (CID 102817183) is 3-fluoro-5-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile is CC1(C)CC(Nc2cc(F)cc(C#N)c2)CC(C)(C)C1.
What is the InChIKey of 3-fluoro-5-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile?
The InChIKey is GRHLBOIMZYYUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2/c1-16(2)8-15(9-17(3,4)11-16)20-14-6-12(10-19)5-13(18)7-14/h5-7,15,20H,8-9,11H2,1-4H3.
What are the key properties of 3-fluoro-5-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile?
3-fluoro-5-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile has a molecular weight of 274.38 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 102817183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).