5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile

C17H14ClFN2 — CID 63478325

IUPAC5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile
SMILESN#Cc1cc(NC2CC(c3cccc(Cl)c3)C2)ccc1F
InChIInChI=1S/C17H14ClFN2/c18-14-3-1-2-11(6-14)12-7-16(8-12)21-15-4-5-17(19)13(9-15)10-20/h1-6,9,12,16,21H,7-8H2
InChIKeyDAEUPYJCSKMZIS-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.71
Rot. Bonds3

About 5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile

5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile (PubChem CID 63478325) has the molecular formula C17H14ClFN2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile
PubChem CID63478325
Molecular FormulaC17H14ClFN2
Molecular Weight300.76 g/mol
Exact Mass300.08
IUPAC Name5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile
SMILESN#Cc1cc(NC2CC(c3cccc(Cl)c3)C2)ccc1F
InChIInChI=1S/C17H14ClFN2/c18-14-3-1-2-11(6-14)12-7-16(8-12)21-15-4-5-17(19)13(9-15)10-20/h1-6,9,12,16,21H,7-8H2
InChIKeyDAEUPYJCSKMZIS-UHFFFAOYSA-N
XLogP4.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile?
The IUPAC name of 5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile (CID 63478325) is 5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile is N#Cc1cc(NC2CC(c3cccc(Cl)c3)C2)ccc1F.
What is the InChIKey of 5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile?
The InChIKey is DAEUPYJCSKMZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2/c18-14-3-1-2-11(6-14)12-7-16(8-12)21-15-4-5-17(19)13(9-15)10-20/h1-6,9,12,16,21H,7-8H2.
What are the key properties of 5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile?
5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile has a molecular weight of 300.76 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile is sourced from PubChem (CID 63478325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).