4-bromo-2-(cyclohexylamino)-6-fluorobenzonitrile

C13H14BrFN2 — CID 123831148

IUPAC4-bromo-2-(cyclohexylamino)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cc(Br)cc1NC1CCCCC1
InChIInChI=1S/C13H14BrFN2/c14-9-6-12(15)11(8-16)13(7-9)17-10-4-2-1-3-5-10/h6-7,10,17H,1-5H2
InChIKeyZLLFDBBAGQAVII-UHFFFAOYSA-N
MW297.17 g/mol
LogP4.20
Rot. Bonds2

About 4-bromo-2-(cyclohexylamino)-6-fluorobenzonitrile

4-bromo-2-(cyclohexylamino)-6-fluorobenzonitrile (PubChem CID 123831148) has the molecular formula C13H14BrFN2 and a molecular weight of 297.17 g/mol. Its IUPAC name is 4-bromo-2-(cyclohexylamino)-6-fluorobenzonitrile.

Molecular Properties

Compound Name4-bromo-2-(cyclohexylamino)-6-fluorobenzonitrile
PubChem CID123831148
Molecular FormulaC13H14BrFN2
Molecular Weight297.17 g/mol
Exact Mass296.03
IUPAC Name4-bromo-2-(cyclohexylamino)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cc(Br)cc1NC1CCCCC1
InChIInChI=1S/C13H14BrFN2/c14-9-6-12(15)11(8-16)13(7-9)17-10-4-2-1-3-5-10/h6-7,10,17H,1-5H2
InChIKeyZLLFDBBAGQAVII-UHFFFAOYSA-N
XLogP4.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(cyclohexylamino)-6-fluorobenzonitrile?
The IUPAC name of 4-bromo-2-(cyclohexylamino)-6-fluorobenzonitrile (CID 123831148) is 4-bromo-2-(cyclohexylamino)-6-fluorobenzonitrile.
What is the SMILES notation for 4-bromo-2-(cyclohexylamino)-6-fluorobenzonitrile?
The canonical SMILES for 4-bromo-2-(cyclohexylamino)-6-fluorobenzonitrile is N#Cc1c(F)cc(Br)cc1NC1CCCCC1.
What is the InChIKey of 4-bromo-2-(cyclohexylamino)-6-fluorobenzonitrile?
The InChIKey is ZLLFDBBAGQAVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2/c14-9-6-12(15)11(8-16)13(7-9)17-10-4-2-1-3-5-10/h6-7,10,17H,1-5H2.
What are the key properties of 4-bromo-2-(cyclohexylamino)-6-fluorobenzonitrile?
4-bromo-2-(cyclohexylamino)-6-fluorobenzonitrile has a molecular weight of 297.17 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclohexylamino)-6-fluorobenzonitrile is sourced from PubChem (CID 123831148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).