4-(4-bromo-2,5-difluorophenoxy)butanenitrile

C10H8BrF2NO — CID 91655399

IUPAC4-(4-bromo-2,5-difluorophenoxy)butanenitrile
SMILESN#CCCCOc1cc(F)c(Br)cc1F
InChIInChI=1S/C10H8BrF2NO/c11-7-5-9(13)10(6-8(7)12)15-4-2-1-3-14/h5-6H,1-2,4H2
InChIKeyIJJIHNWMGBYTCU-UHFFFAOYSA-N
MW276.08 g/mol
LogP3.41
Rot. Bonds4

About 4-(4-bromo-2,5-difluorophenoxy)butanenitrile

4-(4-bromo-2,5-difluorophenoxy)butanenitrile (PubChem CID 91655399) has the molecular formula C10H8BrF2NO and a molecular weight of 276.08 g/mol. Its IUPAC name is 4-(4-bromo-2,5-difluorophenoxy)butanenitrile.

Molecular Properties

Compound Name4-(4-bromo-2,5-difluorophenoxy)butanenitrile
PubChem CID91655399
Molecular FormulaC10H8BrF2NO
Molecular Weight276.08 g/mol
Exact Mass274.98
IUPAC Name4-(4-bromo-2,5-difluorophenoxy)butanenitrile
SMILESN#CCCCOc1cc(F)c(Br)cc1F
InChIInChI=1S/C10H8BrF2NO/c11-7-5-9(13)10(6-8(7)12)15-4-2-1-3-14/h5-6H,1-2,4H2
InChIKeyIJJIHNWMGBYTCU-UHFFFAOYSA-N
XLogP3.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2,5-difluorophenoxy)acetonitrile
CID 91658316
5-(2,4-difluorophenoxy)pentanenitrile
CID 60772052
3-(4-bromo-2,5-difluorophenyl)propanenitrile
CID 84802994
1-bromo-2,4-difluoro-5-propoxybenzene
CID 125115840
4-(4-bromo-2-chlorophenoxy)butanenitrile
CID 43082909
3-(2,5-difluorophenoxy)propanenitrile
CID 63269641
1-(3-bromopropoxy)-2,4,5-trifluorobenzene
CID 10890898
6-(3,4,5-trifluorophenoxy)hexanenitrile
CID 91656735
3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile
CID 84805684
5-bromo-4-fluoro-2-nonoxyaniline
CID 103482858
4-(4-bromo-2,6-difluoroanilino)butanenitrile
CID 65467644
1-bromo-2-chloro-5-fluoro-4-propoxybenzene
CID 163198209

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,5-difluorophenoxy)butanenitrile?
The IUPAC name of 4-(4-bromo-2,5-difluorophenoxy)butanenitrile (CID 91655399) is 4-(4-bromo-2,5-difluorophenoxy)butanenitrile.
What is the SMILES notation for 4-(4-bromo-2,5-difluorophenoxy)butanenitrile?
The canonical SMILES for 4-(4-bromo-2,5-difluorophenoxy)butanenitrile is N#CCCCOc1cc(F)c(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2,5-difluorophenoxy)butanenitrile?
The InChIKey is IJJIHNWMGBYTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO/c11-7-5-9(13)10(6-8(7)12)15-4-2-1-3-14/h5-6H,1-2,4H2.
What are the key properties of 4-(4-bromo-2,5-difluorophenoxy)butanenitrile?
4-(4-bromo-2,5-difluorophenoxy)butanenitrile has a molecular weight of 276.08 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,5-difluorophenoxy)butanenitrile is sourced from PubChem (CID 91655399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).