4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile

C15H11BrFNO2 — CID 107667700

IUPAC4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCCOc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C15H11BrFNO2/c16-12-2-1-3-13(9-12)19-6-7-20-15-5-4-11(10-18)8-14(15)17/h1-5,8-9H,6-7H2
InChIKeyJKBANZDQOCALBP-UHFFFAOYSA-N
MW336.16 g/mol
LogP3.92
Rot. Bonds5

About 4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile

4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile (PubChem CID 107667700) has the molecular formula C15H11BrFNO2 and a molecular weight of 336.16 g/mol. Its IUPAC name is 4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile
PubChem CID107667700
Molecular FormulaC15H11BrFNO2
Molecular Weight336.16 g/mol
Exact Mass335.00
IUPAC Name4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCCOc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C15H11BrFNO2/c16-12-2-1-3-13(9-12)19-6-7-20-15-5-4-11(10-18)8-14(15)17/h1-5,8-9H,6-7H2
InChIKeyJKBANZDQOCALBP-UHFFFAOYSA-N
XLogP3.92
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 53.92
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

4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
3-[2-(2,4-difluorophenoxy)ethoxy]benzonitrile
CID 43289328
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
[3-[2-(4-bromo-2-fluorophenoxy)ethoxy]phenyl]methanamine
CID 43531314
2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate
CID 9140855
2-[2-(3-bromophenoxy)ethoxy]-1-fluoro-4-methylbenzene
CID 64854074
3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile
CID 63539105
4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane
CID 142544641
3-fluoro-4-nonoxybenzonitrile
CID 107670423
3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile
CID 103924492
4-[(2,6-dimethylphenyl)methoxy]-3-fluorobenzonitrile
CID 103792189

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile (CID 107667700) is 4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile is N#Cc1ccc(OCCOc2cccc(Br)c2)c(F)c1.
What is the InChIKey of 4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile?
The InChIKey is JKBANZDQOCALBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO2/c16-12-2-1-3-13(9-12)19-6-7-20-15-5-4-11(10-18)8-14(15)17/h1-5,8-9H,6-7H2.
What are the key properties of 4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile?
4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile has a molecular weight of 336.16 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 107667700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).