3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanenitrile

C16H20FNO — CID 3329105

IUPAC3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanenitrile
SMILESCC1(C)CC(C(CC#N)c2ccc(F)cc2)CCO1
InChIInChI=1S/C16H20FNO/c1-16(2)11-13(8-10-19-16)15(7-9-18)12-3-5-14(17)6-4-12/h3-6,13,15H,7-8,10-11H2,1-2H3
InChIKeyDIWYBBYYGVJQJO-UHFFFAOYSA-N
MW261.34 g/mol
LogP4.03
Rot. Bonds3

About 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanenitrile

3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanenitrile (PubChem CID 3329105) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanenitrile
PubChem CID3329105
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanenitrile
SMILESCC1(C)CC(C(CC#N)c2ccc(F)cc2)CCO1
InChIInChI=1S/C16H20FNO/c1-16(2)11-13(8-10-19-16)15(7-9-18)12-3-5-14(17)6-4-12/h3-6,13,15H,7-8,10-11H2,1-2H3
InChIKeyDIWYBBYYGVJQJO-UHFFFAOYSA-N
XLogP4.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanenitrile?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanenitrile (CID 3329105) is 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanenitrile.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanenitrile?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanenitrile is CC1(C)CC(C(CC#N)c2ccc(F)cc2)CCO1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanenitrile?
The InChIKey is DIWYBBYYGVJQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO/c1-16(2)11-13(8-10-19-16)15(7-9-18)12-3-5-14(17)6-4-12/h3-6,13,15H,7-8,10-11H2,1-2H3.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanenitrile?
3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanenitrile has a molecular weight of 261.34 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanenitrile is sourced from PubChem (CID 3329105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).