4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid

C20H17BrF2N2O2 — CID 158168826

IUPAC4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid
SMILESCC(C)(C)c1c(C#N)ccc(Br)c1F.N#Cc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C11H11BrFN.C9H6FNO2/c1-11(2,3)9-7(6-14)4-5-8(12)10(9)13;10-8-3-6(5-11)1-2-7(8)4-9(12)13/h4-5H,1-3H3;1-3H,4H2,(H,12,13)
InChIKeyFXEQGLXGRRHUJK-UHFFFAOYSA-N
MW435.27 g/mol
LogP5.08
Rot. Bonds2

About 4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid

4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid (PubChem CID 158168826) has the molecular formula C20H17BrF2N2O2 and a molecular weight of 435.27 g/mol. Its IUPAC name is 4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid.

Molecular Properties

Compound Name4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid
PubChem CID158168826
Molecular FormulaC20H17BrF2N2O2
Molecular Weight435.27 g/mol
Exact Mass434.04
IUPAC Name4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid
SMILESCC(C)(C)c1c(C#N)ccc(Br)c1F.N#Cc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C11H11BrFN.C9H6FNO2/c1-11(2,3)9-7(6-14)4-5-8(12)10(9)13;10-8-3-6(5-11)1-2-7(8)4-9(12)13/h4-5H,1-3H3;1-3H,4H2,(H,12,13)
InChIKeyFXEQGLXGRRHUJK-UHFFFAOYSA-N
XLogP5.08
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.27
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid?
The IUPAC name of 4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid (CID 158168826) is 4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid.
What is the SMILES notation for 4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid?
The canonical SMILES for 4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid is CC(C)(C)c1c(C#N)ccc(Br)c1F.N#Cc1ccc(CC(=O)O)c(F)c1.
What is the InChIKey of 4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid?
The InChIKey is FXEQGLXGRRHUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN.C9H6FNO2/c1-11(2,3)9-7(6-14)4-5-8(12)10(9)13;10-8-3-6(5-11)1-2-7(8)4-9(12)13/h4-5H,1-3H3;1-3H,4H2,(H,12,13).
What are the key properties of 4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid?
4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid has a molecular weight of 435.27 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid is sourced from PubChem (CID 158168826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).