3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile

C13H15FN2 — CID 103561424

IUPAC3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile
SMILESCc1c(F)cc(C#N)cc1NC1CC(C)C1
InChIInChI=1S/C13H15FN2/c1-8-3-11(4-8)16-13-6-10(7-15)5-12(14)9(13)2/h5-6,8,11,16H,3-4H2,1-2H3
InChIKeyJEMXTCIRPQLNSM-UHFFFAOYSA-N
MW218.28 g/mol
LogP3.22
Rot. Bonds2

About 3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile

3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile (PubChem CID 103561424) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile
PubChem CID103561424
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile
SMILESCc1c(F)cc(C#N)cc1NC1CC(C)C1
InChIInChI=1S/C13H15FN2/c1-8-3-11(4-8)16-13-6-10(7-15)5-12(14)9(13)2/h5-6,8,11,16H,3-4H2,1-2H3
InChIKeyJEMXTCIRPQLNSM-UHFFFAOYSA-N
XLogP3.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile (CID 103561424) is 3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile is Cc1c(F)cc(C#N)cc1NC1CC(C)C1.
What is the InChIKey of 3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile?
The InChIKey is JEMXTCIRPQLNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c1-8-3-11(4-8)16-13-6-10(7-15)5-12(14)9(13)2/h5-6,8,11,16H,3-4H2,1-2H3.
What are the key properties of 3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile?
3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile has a molecular weight of 218.28 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile is sourced from PubChem (CID 103561424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).