4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-fluorobenzonitrile

C16H19FN2O — CID 79033420

IUPAC4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-fluorobenzonitrile
SMILESCC1(C)C(Nc2ccc(C#N)cc2F)C2CCCOC21
InChIInChI=1S/C16H19FN2O/c1-16(2)14(11-4-3-7-20-15(11)16)19-13-6-5-10(9-18)8-12(13)17/h5-6,8,11,14-15,19H,3-4,7H2,1-2H3
InChIKeyFFCUPXFYQMDTNM-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.31
Rot. Bonds2

About 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-fluorobenzonitrile

4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-fluorobenzonitrile (PubChem CID 79033420) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-fluorobenzonitrile
PubChem CID79033420
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-fluorobenzonitrile
SMILESCC1(C)C(Nc2ccc(C#N)cc2F)C2CCCOC21
InChIInChI=1S/C16H19FN2O/c1-16(2)14(11-4-3-7-20-15(11)16)19-13-6-5-10(9-18)8-12(13)17/h5-6,8,11,14-15,19H,3-4,7H2,1-2H3
InChIKeyFFCUPXFYQMDTNM-UHFFFAOYSA-N
XLogP3.31
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-fluorobenzonitrile (CID 79033420) is 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-fluorobenzonitrile is CC1(C)C(Nc2ccc(C#N)cc2F)C2CCCOC21.
What is the InChIKey of 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-fluorobenzonitrile?
The InChIKey is FFCUPXFYQMDTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-16(2)14(11-4-3-7-20-15(11)16)19-13-6-5-10(9-18)8-12(13)17/h5-6,8,11,14-15,19H,3-4,7H2,1-2H3.
What are the key properties of 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-fluorobenzonitrile?
4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-fluorobenzonitrile has a molecular weight of 274.34 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 79033420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).