4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile

C16H14BrFN2 — CID 114902035

IUPAC4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile
SMILESCc1cc(F)ccc1CCNc1cc(Br)ccc1C#N
InChIInChI=1S/C16H14BrFN2/c1-11-8-15(18)5-3-12(11)6-7-20-16-9-14(17)4-2-13(16)10-19/h2-5,8-9,20H,6-7H2,1H3
InChIKeyATFLUBGEXMCXSD-UHFFFAOYSA-N
MW333.20 g/mol
LogP4.42
Rot. Bonds4

About 4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile

4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile (PubChem CID 114902035) has the molecular formula C16H14BrFN2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile
PubChem CID114902035
Molecular FormulaC16H14BrFN2
Molecular Weight333.20 g/mol
Exact Mass332.03
IUPAC Name4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile
SMILESCc1cc(F)ccc1CCNc1cc(Br)ccc1C#N
InChIInChI=1S/C16H14BrFN2/c1-11-8-15(18)5-3-12(11)6-7-20-16-9-14(17)4-2-13(16)10-19/h2-5,8-9,20H,6-7H2,1H3
InChIKeyATFLUBGEXMCXSD-UHFFFAOYSA-N
XLogP4.42
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
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4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile (CID 114902035) is 4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile is Cc1cc(F)ccc1CCNc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile?
The InChIKey is ATFLUBGEXMCXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2/c1-11-8-15(18)5-3-12(11)6-7-20-16-9-14(17)4-2-13(16)10-19/h2-5,8-9,20H,6-7H2,1H3.
What are the key properties of 4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile?
4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile has a molecular weight of 333.20 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 114902035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).