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

C12H14BrFN2 — CID 107532980

IUPAC2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
SMILESCCC(C)(C)Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H14BrFN2/c1-4-12(2,3)16-9-6-5-8(7-15)10(13)11(9)14/h5-6,16H,4H2,1-3H3
InChIKeyLOHWXMLCEBHNGD-UHFFFAOYSA-N
MW285.16 g/mol
LogP4.06
Rot. Bonds3

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

2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile (PubChem CID 107532980) has the molecular formula C12H14BrFN2 and a molecular weight of 285.16 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
PubChem CID107532980
Molecular FormulaC12H14BrFN2
Molecular Weight285.16 g/mol
Exact Mass284.03
IUPAC Name2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
SMILESCCC(C)(C)Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H14BrFN2/c1-4-12(2,3)16-9-6-5-8(7-15)10(13)11(9)14/h5-6,16H,4H2,1-3H3
InChIKeyLOHWXMLCEBHNGD-UHFFFAOYSA-N
XLogP4.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile (CID 107532980) is 2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile is CCC(C)(C)Nc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile?
The InChIKey is LOHWXMLCEBHNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2/c1-4-12(2,3)16-9-6-5-8(7-15)10(13)11(9)14/h5-6,16H,4H2,1-3H3.
What are the key properties of 2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile?
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile has a molecular weight of 285.16 g/mol, XLogP of 4.06, 3 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-(2-methylbutan-2-ylamino)benzonitrile is sourced from PubChem (CID 107532980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).