4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile

C18H18BrNO — CID 114902345

IUPAC4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile
SMILESCc1ccc(Oc2cc(Br)ccc2C#N)c(C(C)(C)C)c1
InChIInChI=1S/C18H18BrNO/c1-12-5-8-16(15(9-12)18(2,3)4)21-17-10-14(19)7-6-13(17)11-20/h5-10H,1-4H3
InChIKeyQRXOKAFMPKAPCD-UHFFFAOYSA-N
MW344.25 g/mol
LogP5.72
Rot. Bonds2

About 4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile

4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile (PubChem CID 114902345) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile
PubChem CID114902345
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile
SMILESCc1ccc(Oc2cc(Br)ccc2C#N)c(C(C)(C)C)c1
InChIInChI=1S/C18H18BrNO/c1-12-5-8-16(15(9-12)18(2,3)4)21-17-10-14(19)7-6-13(17)11-20/h5-10H,1-4H3
InChIKeyQRXOKAFMPKAPCD-UHFFFAOYSA-N
XLogP5.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.25
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile
CID 20987774
2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile
CID 63512756
2-(2-tert-butylphenoxy)-4-methylbenzonitrile
CID 63510539
4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 114902358
2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile
CID 63513427
4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid
CID 62308543
2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile
CID 114017421
3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile
CID 62685224
2-(3-bromophenoxy)-4-methylbenzonitrile
CID 63511715
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile
CID 114905355
5-bromo-2-(2-tert-butyl-4-methylphenoxy)pyridine
CID 63463834

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile?
The IUPAC name of 4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile (CID 114902345) is 4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile.
What is the SMILES notation for 4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile?
The canonical SMILES for 4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile is Cc1ccc(Oc2cc(Br)ccc2C#N)c(C(C)(C)C)c1.
What is the InChIKey of 4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile?
The InChIKey is QRXOKAFMPKAPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-12-5-8-16(15(9-12)18(2,3)4)21-17-10-14(19)7-6-13(17)11-20/h5-10H,1-4H3.
What are the key properties of 4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile?
4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile has a molecular weight of 344.25 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile is sourced from PubChem (CID 114902345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).