3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile

C17H17FN2 — CID 60988142

IUPAC3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
SMILESCC(C)(CNc1ccc(C#N)cc1F)c1ccccc1
InChIInChI=1S/C17H17FN2/c1-17(2,14-6-4-3-5-7-14)12-20-16-9-8-13(11-19)10-15(16)18/h3-10,20H,12H2,1-2H3
InChIKeyNIEWMYQFWBZKST-UHFFFAOYSA-N
MW268.34 g/mol
LogP4.09
Rot. Bonds4

About 3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile

3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile (PubChem CID 60988142) has the molecular formula C17H17FN2 and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
PubChem CID60988142
Molecular FormulaC17H17FN2
Molecular Weight268.34 g/mol
Exact Mass268.14
IUPAC Name3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
SMILESCC(C)(CNc1ccc(C#N)cc1F)c1ccccc1
InChIInChI=1S/C17H17FN2/c1-17(2,14-6-4-3-5-7-14)12-20-16-9-8-13(11-19)10-15(16)18/h3-10,20H,12H2,1-2H3
InChIKeyNIEWMYQFWBZKST-UHFFFAOYSA-N
XLogP4.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile (CID 60988142) is 3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile is CC(C)(CNc1ccc(C#N)cc1F)c1ccccc1.
What is the InChIKey of 3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile?
The InChIKey is NIEWMYQFWBZKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2/c1-17(2,14-6-4-3-5-7-14)12-20-16-9-8-13(11-19)10-15(16)18/h3-10,20H,12H2,1-2H3.
What are the key properties of 3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile?
3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile has a molecular weight of 268.34 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile is sourced from PubChem (CID 60988142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).