3-[(2,3-dimethyloxolan-3-yl)amino]-5-fluorobenzonitrile

C13H15FN2O — CID 114096027

IUPAC3-[(2,3-dimethyloxolan-3-yl)amino]-5-fluorobenzonitrile
SMILESCC1OCCC1(C)Nc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H15FN2O/c1-9-13(2,3-4-17-9)16-12-6-10(8-15)5-11(14)7-12/h5-7,9,16H,3-4H2,1-2H3
InChIKeyNMFALRPBRCIYOR-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.68
Rot. Bonds2

About 3-[(2,3-dimethyloxolan-3-yl)amino]-5-fluorobenzonitrile

3-[(2,3-dimethyloxolan-3-yl)amino]-5-fluorobenzonitrile (PubChem CID 114096027) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-[(2,3-dimethyloxolan-3-yl)amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2,3-dimethyloxolan-3-yl)amino]-5-fluorobenzonitrile
PubChem CID114096027
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name3-[(2,3-dimethyloxolan-3-yl)amino]-5-fluorobenzonitrile
SMILESCC1OCCC1(C)Nc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H15FN2O/c1-9-13(2,3-4-17-9)16-12-6-10(8-15)5-11(14)7-12/h5-7,9,16H,3-4H2,1-2H3
InChIKeyNMFALRPBRCIYOR-UHFFFAOYSA-N
XLogP2.68
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethyloxolan-3-yl)amino]-5-fluorobenzonitrile?
The IUPAC name of 3-[(2,3-dimethyloxolan-3-yl)amino]-5-fluorobenzonitrile (CID 114096027) is 3-[(2,3-dimethyloxolan-3-yl)amino]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(2,3-dimethyloxolan-3-yl)amino]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(2,3-dimethyloxolan-3-yl)amino]-5-fluorobenzonitrile is CC1OCCC1(C)Nc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-[(2,3-dimethyloxolan-3-yl)amino]-5-fluorobenzonitrile?
The InChIKey is NMFALRPBRCIYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-9-13(2,3-4-17-9)16-12-6-10(8-15)5-11(14)7-12/h5-7,9,16H,3-4H2,1-2H3.
What are the key properties of 3-[(2,3-dimethyloxolan-3-yl)amino]-5-fluorobenzonitrile?
3-[(2,3-dimethyloxolan-3-yl)amino]-5-fluorobenzonitrile has a molecular weight of 234.27 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethyloxolan-3-yl)amino]-5-fluorobenzonitrile is sourced from PubChem (CID 114096027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).