5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile

C18H17FN2 — CID 79034251

IUPAC5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile
SMILESCc1ccccc1C1CC(Nc2ccc(F)cc2C#N)C1
InChIInChI=1S/C18H17FN2/c1-12-4-2-3-5-17(12)13-9-16(10-13)21-18-7-6-15(19)8-14(18)11-20/h2-8,13,16,21H,9-10H2,1H3
InChIKeyNVAMIQLTQOXLFQ-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.36
Rot. Bonds3

About 5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile

5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile (PubChem CID 79034251) has the molecular formula C18H17FN2 and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile
PubChem CID79034251
Molecular FormulaC18H17FN2
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC Name5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile
SMILESCc1ccccc1C1CC(Nc2ccc(F)cc2C#N)C1
InChIInChI=1S/C18H17FN2/c1-12-4-2-3-5-17(12)13-9-16(10-13)21-18-7-6-15(19)8-14(18)11-20/h2-8,13,16,21H,9-10H2,1H3
InChIKeyNVAMIQLTQOXLFQ-UHFFFAOYSA-N
XLogP4.36
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile?
The IUPAC name of 5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile (CID 79034251) is 5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile is Cc1ccccc1C1CC(Nc2ccc(F)cc2C#N)C1.
What is the InChIKey of 5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile?
The InChIKey is NVAMIQLTQOXLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2/c1-12-4-2-3-5-17(12)13-9-16(10-13)21-18-7-6-15(19)8-14(18)11-20/h2-8,13,16,21H,9-10H2,1H3.
What are the key properties of 5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile?
5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile has a molecular weight of 280.35 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile is sourced from PubChem (CID 79034251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).