2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C15H16FNO2 — CID 79131554

IUPAC2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCc1cc(F)ccc1C(O)C1(C#N)CC2CCC1O2
InChIInChI=1S/C15H16FNO2/c1-9-6-10(16)2-4-12(9)14(18)15(8-17)7-11-3-5-13(15)19-11/h2,4,6,11,13-14,18H,3,5,7H2,1H3
InChIKeyCPBOPYDNQGPMGO-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.63
Rot. Bonds2

About 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 79131554) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID79131554
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCc1cc(F)ccc1C(O)C1(C#N)CC2CCC1O2
InChIInChI=1S/C15H16FNO2/c1-9-6-10(16)2-4-12(9)14(18)15(8-17)7-11-3-5-13(15)19-11/h2,4,6,11,13-14,18H,3,5,7H2,1H3
InChIKeyCPBOPYDNQGPMGO-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-Fluoro-2-methylphenyl)-2-(oxolan-2-yl)ethanol
CID 62608272
1-(4-Fluoro-2-methylphenyl)-2-(oxolan-2-yl)ethanol
CID 62791650
7-Oxabicyclo[2.2.1]heptan-2-yl-[2-(trifluoromethyl)phenyl]methanol
CID 64186039
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 79131554) is 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is Cc1cc(F)ccc1C(O)C1(C#N)CC2CCC1O2.
What is the InChIKey of 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is CPBOPYDNQGPMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-9-6-10(16)2-4-12(9)14(18)15(8-17)7-11-3-5-13(15)19-11/h2,4,6,11,13-14,18H,3,5,7H2,1H3.
What are the key properties of 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 261.30 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 79131554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).