2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile

C11H11BrFNS — CID 107536877

IUPAC2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile
SMILESCC(C)CSc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C11H11BrFNS/c1-7(2)6-15-9-4-3-8(5-14)10(12)11(9)13/h3-4,7H,6H2,1-2H3
InChIKeyGZFAPZGGAQAVQN-UHFFFAOYSA-N
MW288.19 g/mol
LogP4.21
Rot. Bonds3

About 2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile

2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile (PubChem CID 107536877) has the molecular formula C11H11BrFNS and a molecular weight of 288.19 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile
PubChem CID107536877
Molecular FormulaC11H11BrFNS
Molecular Weight288.19 g/mol
Exact Mass286.98
IUPAC Name2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile
SMILESCC(C)CSc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C11H11BrFNS/c1-7(2)6-15-9-4-3-8(5-14)10(12)11(9)13/h3-4,7H,6H2,1-2H3
InChIKeyGZFAPZGGAQAVQN-UHFFFAOYSA-N
XLogP4.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile (CID 107536877) is 2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile is CC(C)CSc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile?
The InChIKey is GZFAPZGGAQAVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNS/c1-7(2)6-15-9-4-3-8(5-14)10(12)11(9)13/h3-4,7H,6H2,1-2H3.
What are the key properties of 2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile?
2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile has a molecular weight of 288.19 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile is sourced from PubChem (CID 107536877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).