2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile

C13H16BrFN2 — CID 107533575

IUPAC2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile
SMILESCCCCC(C)Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H16BrFN2/c1-3-4-5-9(2)17-11-7-6-10(8-16)12(14)13(11)15/h6-7,9,17H,3-5H2,1-2H3
InChIKeySGQPJCINWSXZNK-UHFFFAOYSA-N
MW299.19 g/mol
LogP4.45
Rot. Bonds5

About 2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile

2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile (PubChem CID 107533575) has the molecular formula C13H16BrFN2 and a molecular weight of 299.19 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile
PubChem CID107533575
Molecular FormulaC13H16BrFN2
Molecular Weight299.19 g/mol
Exact Mass298.05
IUPAC Name2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile
SMILESCCCCC(C)Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H16BrFN2/c1-3-4-5-9(2)17-11-7-6-10(8-16)12(14)13(11)15/h6-7,9,17H,3-5H2,1-2H3
InChIKeySGQPJCINWSXZNK-UHFFFAOYSA-N
XLogP4.45
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile
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2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile
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3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid
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2-(heptan-2-ylamino)benzonitrile
CID 43100327
2-fluoro-5-(hexan-2-ylamino)benzonitrile
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2-(nonan-2-ylamino)benzonitrile
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2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile (CID 107533575) is 2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile is CCCCC(C)Nc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile?
The InChIKey is SGQPJCINWSXZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2/c1-3-4-5-9(2)17-11-7-6-10(8-16)12(14)13(11)15/h6-7,9,17H,3-5H2,1-2H3.
What are the key properties of 2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile?
2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile has a molecular weight of 299.19 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile is sourced from PubChem (CID 107533575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).