4-fluoro-3-(1,4-oxazepan-4-ylmethyl)benzonitrile

C13H15FN2O — CID 62059412

IUPAC4-fluoro-3-(1,4-oxazepan-4-ylmethyl)benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCCOCC2)c1
InChIInChI=1S/C13H15FN2O/c14-13-3-2-11(9-15)8-12(13)10-16-4-1-6-17-7-5-16/h2-3,8H,1,4-7,10H2
InChIKeyGXHFNVFBXOPXJB-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.92
Rot. Bonds2

About 4-fluoro-3-(1,4-oxazepan-4-ylmethyl)benzonitrile

4-fluoro-3-(1,4-oxazepan-4-ylmethyl)benzonitrile (PubChem CID 62059412) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 4-fluoro-3-(1,4-oxazepan-4-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-(1,4-oxazepan-4-ylmethyl)benzonitrile
PubChem CID62059412
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name4-fluoro-3-(1,4-oxazepan-4-ylmethyl)benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCCOCC2)c1
InChIInChI=1S/C13H15FN2O/c14-13-3-2-11(9-15)8-12(13)10-16-4-1-6-17-7-5-16/h2-3,8H,1,4-7,10H2
InChIKeyGXHFNVFBXOPXJB-UHFFFAOYSA-N
XLogP1.92
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1,4-oxazepan-4-ylmethyl)benzonitrile?
The IUPAC name of 4-fluoro-3-(1,4-oxazepan-4-ylmethyl)benzonitrile (CID 62059412) is 4-fluoro-3-(1,4-oxazepan-4-ylmethyl)benzonitrile.
What is the SMILES notation for 4-fluoro-3-(1,4-oxazepan-4-ylmethyl)benzonitrile?
The canonical SMILES for 4-fluoro-3-(1,4-oxazepan-4-ylmethyl)benzonitrile is N#Cc1ccc(F)c(CN2CCCOCC2)c1.
What is the InChIKey of 4-fluoro-3-(1,4-oxazepan-4-ylmethyl)benzonitrile?
The InChIKey is GXHFNVFBXOPXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-13-3-2-11(9-15)8-12(13)10-16-4-1-6-17-7-5-16/h2-3,8H,1,4-7,10H2.
What are the key properties of 4-fluoro-3-(1,4-oxazepan-4-ylmethyl)benzonitrile?
4-fluoro-3-(1,4-oxazepan-4-ylmethyl)benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1,4-oxazepan-4-ylmethyl)benzonitrile is sourced from PubChem (CID 62059412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).