4-bromo-2-(4-butylphenoxy)benzonitrile

C17H16BrNO — CID 114902523

IUPAC4-bromo-2-(4-butylphenoxy)benzonitrile
SMILESCCCCc1ccc(Oc2cc(Br)ccc2C#N)cc1
InChIInChI=1S/C17H16BrNO/c1-2-3-4-13-5-9-16(10-6-13)20-17-11-15(18)8-7-14(17)12-19/h5-11H,2-4H2,1H3
InChIKeyHRCSZBTXIYZNFY-UHFFFAOYSA-N
MW330.23 g/mol
LogP5.46
Rot. Bonds5

About 4-bromo-2-(4-butylphenoxy)benzonitrile

4-bromo-2-(4-butylphenoxy)benzonitrile (PubChem CID 114902523) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-bromo-2-(4-butylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(4-butylphenoxy)benzonitrile
PubChem CID114902523
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name4-bromo-2-(4-butylphenoxy)benzonitrile
SMILESCCCCc1ccc(Oc2cc(Br)ccc2C#N)cc1
InChIInChI=1S/C17H16BrNO/c1-2-3-4-13-5-9-16(10-6-13)20-17-11-15(18)8-7-14(17)12-19/h5-11H,2-4H2,1H3
InChIKeyHRCSZBTXIYZNFY-UHFFFAOYSA-N
XLogP5.46
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.23
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile
CID 23431864
4-bromo-2-(3,4-dimethylphenoxy)benzonitrile
CID 114902365
4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile
CID 114902415
4-bromo-2-(3-phenylpropoxy)benzonitrile
CID 114902467
4-bromo-2-naphthalen-2-yloxybenzonitrile
CID 114902376
2-(4-ethylphenoxy)-4-methoxybenzonitrile
CID 81306042
5-bromo-2-(4-butylphenoxy)benzenecarboximidamide
CID 114893367
4-butyl-2-(difluoromethoxy)benzonitrile
CID 162613149
3-amino-2-(4-butylphenoxy)pyridine-4-carbonitrile
CID 82813718
4-bromo-2-[(4-bromophenyl)methoxy]benzonitrile
CID 114902529
4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid
CID 107677496
4-butyl-2-(trifluoromethyl)benzonitrile
CID 142021145

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-butylphenoxy)benzonitrile?
The IUPAC name of 4-bromo-2-(4-butylphenoxy)benzonitrile (CID 114902523) is 4-bromo-2-(4-butylphenoxy)benzonitrile.
What is the SMILES notation for 4-bromo-2-(4-butylphenoxy)benzonitrile?
The canonical SMILES for 4-bromo-2-(4-butylphenoxy)benzonitrile is CCCCc1ccc(Oc2cc(Br)ccc2C#N)cc1.
What is the InChIKey of 4-bromo-2-(4-butylphenoxy)benzonitrile?
The InChIKey is HRCSZBTXIYZNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-2-3-4-13-5-9-16(10-6-13)20-17-11-15(18)8-7-14(17)12-19/h5-11H,2-4H2,1H3.
What are the key properties of 4-bromo-2-(4-butylphenoxy)benzonitrile?
4-bromo-2-(4-butylphenoxy)benzonitrile has a molecular weight of 330.23 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-butylphenoxy)benzonitrile is sourced from PubChem (CID 114902523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).