2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile

C16H13BrFNO2 — CID 63998859

IUPAC2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCCOc2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C16H13BrFNO2/c17-15-6-5-14(11-16(15)18)21-10-9-20-13-3-1-12(2-4-13)7-8-19/h1-6,11H,7,9-10H2
InChIKeyZMXVFMZAHUQONZ-UHFFFAOYSA-N
MW350.19 g/mol
LogP4.11
Rot. Bonds6

About 2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile

2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile (PubChem CID 63998859) has the molecular formula C16H13BrFNO2 and a molecular weight of 350.19 g/mol. Its IUPAC name is 2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile
PubChem CID63998859
Molecular FormulaC16H13BrFNO2
Molecular Weight350.19 g/mol
Exact Mass349.01
IUPAC Name2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCCOc2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C16H13BrFNO2/c17-15-6-5-14(11-16(15)18)21-10-9-20-13-3-1-12(2-4-13)7-8-19/h1-6,11H,7,9-10H2
InChIKeyZMXVFMZAHUQONZ-UHFFFAOYSA-N
XLogP4.11
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(4-bromophenoxy)ethoxy]phenyl]acetonitrile
CID 43243666
4-[2-(4-bromo-3-fluorophenoxy)ethoxy]aniline
CID 65203637
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile
CID 43243668
2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile
CID 43289842
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243687
4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline
CID 65204078
2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243670
1-bromo-2-fluoro-4-pent-3-ynoxybenzene
CID 104743936
1-bromo-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 65202998
1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727
1-bromo-2-fluoro-4-prop-2-ynoxybenzene
CID 65204026
3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide
CID 65203657

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile (CID 63998859) is 2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile is N#CCc1ccc(OCCOc2ccc(Br)c(F)c2)cc1.
What is the InChIKey of 2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile?
The InChIKey is ZMXVFMZAHUQONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO2/c17-15-6-5-14(11-16(15)18)21-10-9-20-13-3-1-12(2-4-13)7-8-19/h1-6,11H,7,9-10H2.
What are the key properties of 2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile?
2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile has a molecular weight of 350.19 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 63998859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).