2-[1-(4-fluorophenyl)-1-hydroxyethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C15H16FNO2 — CID 79130137

IUPAC2-[1-(4-fluorophenyl)-1-hydroxyethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC(O)(c1ccc(F)cc1)C1(C#N)CC2CCC1O2
InChIInChI=1S/C15H16FNO2/c1-14(18,10-2-4-11(16)5-3-10)15(9-17)8-12-6-7-13(15)19-12/h2-5,12-13,18H,6-8H2,1H3
InChIKeyFYKIIMIYYUUIMY-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.49
Rot. Bonds2

About 2-[1-(4-fluorophenyl)-1-hydroxyethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-[1-(4-fluorophenyl)-1-hydroxyethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 79130137) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-1-hydroxyethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-1-hydroxyethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID79130137
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name2-[1-(4-fluorophenyl)-1-hydroxyethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC(O)(c1ccc(F)cc1)C1(C#N)CC2CCC1O2
InChIInChI=1S/C15H16FNO2/c1-14(18,10-2-4-11(16)5-3-10)15(9-17)8-12-6-7-13(15)19-12/h2-5,12-13,18H,6-8H2,1H3
InChIKeyFYKIIMIYYUUIMY-UHFFFAOYSA-N
XLogP2.49
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-Difluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanol
CID 64186233
7-Oxabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanol
CID 64186627
(2,4-Difluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanol
CID 64186631
(2,5-Difluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanol
CID 64186832
(3-Fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanol
CID 64187224
(4-Fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanol
CID 64187430
(2,3-Difluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanol
CID 64187822
(4-Fluoro-3-methylphenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanol
CID 64188223
(2-Fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanol
CID 64188419
(2,6-Difluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanol
CID 64188421
(5-Fluoro-2-methylphenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanol
CID 64188425
(4-Fluoro-2-methylphenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanol
CID 64188622

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-1-hydroxyethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[1-(4-fluorophenyl)-1-hydroxyethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 79130137) is 2-[1-(4-fluorophenyl)-1-hydroxyethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-1-hydroxyethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[1-(4-fluorophenyl)-1-hydroxyethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is CC(O)(c1ccc(F)cc1)C1(C#N)CC2CCC1O2.
What is the InChIKey of 2-[1-(4-fluorophenyl)-1-hydroxyethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is FYKIIMIYYUUIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-14(18,10-2-4-11(16)5-3-10)15(9-17)8-12-6-7-13(15)19-12/h2-5,12-13,18H,6-8H2,1H3.
What are the key properties of 2-[1-(4-fluorophenyl)-1-hydroxyethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-[1-(4-fluorophenyl)-1-hydroxyethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 261.30 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-1-hydroxyethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 79130137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).