3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile

C16H21FN2O — CID 79927248

IUPAC3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile
SMILESCc1c(F)cc(C#N)cc1NC1CC(C)(C)OC1(C)C
InChIInChI=1S/C16H21FN2O/c1-10-12(17)6-11(9-18)7-13(10)19-14-8-15(2,3)20-16(14,4)5/h6-7,14,19H,8H2,1-5H3
InChIKeyVVXGGHRDGRQATK-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.76
Rot. Bonds2

About 3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile

3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile (PubChem CID 79927248) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile
PubChem CID79927248
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile
SMILESCc1c(F)cc(C#N)cc1NC1CC(C)(C)OC1(C)C
InChIInChI=1S/C16H21FN2O/c1-10-12(17)6-11(9-18)7-13(10)19-14-8-15(2,3)20-16(14,4)5/h6-7,14,19H,8H2,1-5H3
InChIKeyVVXGGHRDGRQATK-UHFFFAOYSA-N
XLogP3.76
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile (CID 79927248) is 3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile is Cc1c(F)cc(C#N)cc1NC1CC(C)(C)OC1(C)C.
What is the InChIKey of 3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile?
The InChIKey is VVXGGHRDGRQATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-10-12(17)6-11(9-18)7-13(10)19-14-8-15(2,3)20-16(14,4)5/h6-7,14,19H,8H2,1-5H3.
What are the key properties of 3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile?
3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile has a molecular weight of 276.35 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile is sourced from PubChem (CID 79927248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).