4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile

C13H13F2NO — CID 65377047

IUPAC4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile
SMILESN#CC1(Cc2cccc(F)c2F)CCOCC1
InChIInChI=1S/C13H13F2NO/c14-11-3-1-2-10(12(11)15)8-13(9-16)4-6-17-7-5-13/h1-3H,4-8H2
InChIKeyQHHBDYMRKNZTKJ-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.83
Rot. Bonds2

About 4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile

4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile (PubChem CID 65377047) has the molecular formula C13H13F2NO and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile
PubChem CID65377047
Molecular FormulaC13H13F2NO
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile
SMILESN#CC1(Cc2cccc(F)c2F)CCOCC1
InChIInChI=1S/C13H13F2NO/c14-11-3-1-2-10(12(11)15)8-13(9-16)4-6-17-7-5-13/h1-3H,4-8H2
InChIKeyQHHBDYMRKNZTKJ-UHFFFAOYSA-N
XLogP2.83
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile (CID 65377047) is 4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile is N#CC1(Cc2cccc(F)c2F)CCOCC1.
What is the InChIKey of 4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile?
The InChIKey is QHHBDYMRKNZTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO/c14-11-3-1-2-10(12(11)15)8-13(9-16)4-6-17-7-5-13/h1-3H,4-8H2.
What are the key properties of 4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile?
4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile has a molecular weight of 237.25 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile is sourced from PubChem (CID 65377047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).