2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile

C16H20BrFN2 — CID 82967562

IUPAC2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile
SMILESCC(C#N)(NC1CCCCCC1)c1ccc(Br)cc1F
InChIInChI=1S/C16H20BrFN2/c1-16(11-19,14-9-8-12(17)10-15(14)18)20-13-6-4-2-3-5-7-13/h8-10,13,20H,2-7H2,1H3
InChIKeyHMAWGWDHBGUYJL-UHFFFAOYSA-N
MW339.25 g/mol
LogP4.64
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile

2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile (PubChem CID 82967562) has the molecular formula C16H20BrFN2 and a molecular weight of 339.25 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile
PubChem CID82967562
Molecular FormulaC16H20BrFN2
Molecular Weight339.25 g/mol
Exact Mass338.08
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile
SMILESCC(C#N)(NC1CCCCCC1)c1ccc(Br)cc1F
InChIInChI=1S/C16H20BrFN2/c1-16(11-19,14-9-8-12(17)10-15(14)18)20-13-6-4-2-3-5-7-13/h8-10,13,20H,2-7H2,1H3
InChIKeyHMAWGWDHBGUYJL-UHFFFAOYSA-N
XLogP4.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile (CID 82967562) is 2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile is CC(C#N)(NC1CCCCCC1)c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile?
The InChIKey is HMAWGWDHBGUYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2/c1-16(11-19,14-9-8-12(17)10-15(14)18)20-13-6-4-2-3-5-7-13/h8-10,13,20H,2-7H2,1H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile?
2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile has a molecular weight of 339.25 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile is sourced from PubChem (CID 82967562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).