2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C16H18FNO2 — CID 114835000

IUPAC2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC(O)(Cc1ccccc1F)C1(C#N)CC2CCC1O2
InChIInChI=1S/C16H18FNO2/c1-15(19,8-11-4-2-3-5-13(11)17)16(10-18)9-12-6-7-14(16)20-12/h2-5,12,14,19H,6-9H2,1H3
InChIKeyYTZQRFSANXDICG-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.58
Rot. Bonds3

About 2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 114835000) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID114835000
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC(O)(Cc1ccccc1F)C1(C#N)CC2CCC1O2
InChIInChI=1S/C16H18FNO2/c1-15(19,8-11-4-2-3-5-13(11)17)16(10-18)9-12-6-7-14(16)20-12/h2-5,12,14,19H,6-9H2,1H3
InChIKeyYTZQRFSANXDICG-UHFFFAOYSA-N
XLogP2.58
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 114835000) is 2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is CC(O)(Cc1ccccc1F)C1(C#N)CC2CCC1O2.
What is the InChIKey of 2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is YTZQRFSANXDICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-15(19,8-11-4-2-3-5-13(11)17)16(10-18)9-12-6-7-14(16)20-12/h2-5,12,14,19H,6-9H2,1H3.
What are the key properties of 2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 275.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 114835000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).