4-[4-(1-bromohexoxy)phenyl]benzonitrile

C19H20BrNO — CID 163213630

IUPAC4-[4-(1-bromohexoxy)phenyl]benzonitrile
SMILESCCCCCC(Br)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H20BrNO/c1-2-3-4-5-19(20)22-18-12-10-17(11-13-18)16-8-6-15(14-21)7-9-16/h6-13,19H,2-5H2,1H3
InChIKeyGOKKAQVWSMJOMO-UHFFFAOYSA-N
MW358.28 g/mol
LogP5.91
Rot. Bonds7

About 4-[4-(1-bromohexoxy)phenyl]benzonitrile

4-[4-(1-bromohexoxy)phenyl]benzonitrile (PubChem CID 163213630) has the molecular formula C19H20BrNO and a molecular weight of 358.28 g/mol. Its IUPAC name is 4-[4-(1-bromohexoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(1-bromohexoxy)phenyl]benzonitrile
PubChem CID163213630
Molecular FormulaC19H20BrNO
Molecular Weight358.28 g/mol
Exact Mass357.07
IUPAC Name4-[4-(1-bromohexoxy)phenyl]benzonitrile
SMILESCCCCCC(Br)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H20BrNO/c1-2-3-4-5-19(20)22-18-12-10-17(11-13-18)16-8-6-15(14-21)7-9-16/h6-13,19H,2-5H2,1H3
InChIKeyGOKKAQVWSMJOMO-UHFFFAOYSA-N
XLogP5.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.28
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile
CID 89196141
4-decoxybenzonitrile
CID 19021371
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile
CID 21318420
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
ethane;4-hexan-3-yloxybenzonitrile
CID 143097609
4-[4-(4-oct-3-ynoxyphenyl)phenyl]benzonitrile
CID 101464591
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
4-[4-[[[hexyl(dimethyl)silyl]oxy-dimethylsilyl]methoxy]phenyl]benzonitrile
CID 139630778
4-[4-[[[[dimethyl(pentyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]phenyl]benzonitrile
CID 139630716
4-dodecan-6-ylbenzonitrile
CID 143747223
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-bromohexoxy)phenyl]benzonitrile?
The IUPAC name of 4-[4-(1-bromohexoxy)phenyl]benzonitrile (CID 163213630) is 4-[4-(1-bromohexoxy)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(1-bromohexoxy)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(1-bromohexoxy)phenyl]benzonitrile is CCCCCC(Br)Oc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-(1-bromohexoxy)phenyl]benzonitrile?
The InChIKey is GOKKAQVWSMJOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO/c1-2-3-4-5-19(20)22-18-12-10-17(11-13-18)16-8-6-15(14-21)7-9-16/h6-13,19H,2-5H2,1H3.
What are the key properties of 4-[4-(1-bromohexoxy)phenyl]benzonitrile?
4-[4-(1-bromohexoxy)phenyl]benzonitrile has a molecular weight of 358.28 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-bromohexoxy)phenyl]benzonitrile is sourced from PubChem (CID 163213630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).