4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile

C12H12F2N2O — CID 81286522

IUPAC4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(OC2CC(CN)C2)c(F)c1
InChIInChI=1S/C12H12F2N2O/c13-10-3-8(6-16)4-11(14)12(10)17-9-1-7(2-9)5-15/h3-4,7,9H,1-2,5,15H2
InChIKeyBYMDIFZUOFHIIG-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.95
Rot. Bonds3

About 4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile

4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile (PubChem CID 81286522) has the molecular formula C12H12F2N2O and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile
PubChem CID81286522
Molecular FormulaC12H12F2N2O
Molecular Weight238.24 g/mol
Exact Mass238.09
IUPAC Name4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(OC2CC(CN)C2)c(F)c1
InChIInChI=1S/C12H12F2N2O/c13-10-3-8(6-16)4-11(14)12(10)17-9-1-7(2-9)5-15/h3-4,7,9H,1-2,5,15H2
InChIKeyBYMDIFZUOFHIIG-UHFFFAOYSA-N
XLogP1.95
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile?
The IUPAC name of 4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile (CID 81286522) is 4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile is N#Cc1cc(F)c(OC2CC(CN)C2)c(F)c1.
What is the InChIKey of 4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile?
The InChIKey is BYMDIFZUOFHIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O/c13-10-3-8(6-16)4-11(14)12(10)17-9-1-7(2-9)5-15/h3-4,7,9H,1-2,5,15H2.
What are the key properties of 4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile?
4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile has a molecular weight of 238.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile is sourced from PubChem (CID 81286522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).