5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile

C16H13BrFNO3 — CID 22681620

IUPAC5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(Br)cc(C#N)c1OCCOc1ccc(F)cc1
InChIInChI=1S/C16H13BrFNO3/c1-20-15-9-12(17)8-11(10-19)16(15)22-7-6-21-14-4-2-13(18)3-5-14/h2-5,8-9H,6-7H2,1H3
InChIKeyQQQPEJJQGVESKE-UHFFFAOYSA-N
MW366.19 g/mol
LogP3.93
Rot. Bonds6

About 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile

5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile (PubChem CID 22681620) has the molecular formula C16H13BrFNO3 and a molecular weight of 366.19 g/mol. Its IUPAC name is 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile
PubChem CID22681620
Molecular FormulaC16H13BrFNO3
Molecular Weight366.19 g/mol
Exact Mass365.01
IUPAC Name5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(Br)cc(C#N)c1OCCOc1ccc(F)cc1
InChIInChI=1S/C16H13BrFNO3/c1-20-15-9-12(17)8-11(10-19)16(15)22-7-6-21-14-4-2-13(18)3-5-14/h2-5,8-9H,6-7H2,1H3
InChIKeyQQQPEJJQGVESKE-UHFFFAOYSA-N
XLogP3.93
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 20987045
2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile
CID 20992087
2-amino-5-bromo-3-methoxybenzonitrile
CID 10846901
5-bromo-3-ethoxy-2-methoxybenzonitrile
CID 100585737
4-[2-(2,6-dimethoxyphenoxy)ethoxy]benzonitrile
CID 51142108
2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 104704645
1-bromo-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene
CID 83140157
5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile
CID 20986331
3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22679948
3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20988497
5-bromo-2-[2-(4-fluorophenyl)ethoxy]benzonitrile
CID 135207001
4-bromo-2-(2-phenoxyethoxy)benzonitrile
CID 114902339

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile?
The IUPAC name of 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile (CID 22681620) is 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile?
The canonical SMILES for 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile is COc1cc(Br)cc(C#N)c1OCCOc1ccc(F)cc1.
What is the InChIKey of 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile?
The InChIKey is QQQPEJJQGVESKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO3/c1-20-15-9-12(17)8-11(10-19)16(15)22-7-6-21-14-4-2-13(18)3-5-14/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile?
5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile has a molecular weight of 366.19 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 22681620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).