3-(4-bromo-2-fluorophenoxy)pentanenitrile

C11H11BrFNO — CID 43175099

IUPAC3-(4-bromo-2-fluorophenoxy)pentanenitrile
SMILESCCC(CC#N)Oc1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFNO/c1-2-9(5-6-14)15-11-4-3-8(12)7-10(11)13/h3-4,7,9H,2,5H2,1H3
InChIKeyFJJCZWHUFXOTPV-UHFFFAOYSA-N
MW272.12 g/mol
LogP3.66
Rot. Bonds4

About 3-(4-bromo-2-fluorophenoxy)pentanenitrile

3-(4-bromo-2-fluorophenoxy)pentanenitrile (PubChem CID 43175099) has the molecular formula C11H11BrFNO and a molecular weight of 272.12 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenoxy)pentanenitrile.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenoxy)pentanenitrile
PubChem CID43175099
Molecular FormulaC11H11BrFNO
Molecular Weight272.12 g/mol
Exact Mass271.00
IUPAC Name3-(4-bromo-2-fluorophenoxy)pentanenitrile
SMILESCCC(CC#N)Oc1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFNO/c1-2-9(5-6-14)15-11-4-3-8(12)7-10(11)13/h3-4,7,9H,2,5H2,1H3
InChIKeyFJJCZWHUFXOTPV-UHFFFAOYSA-N
XLogP3.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenoxy)pentanenitrile?
The IUPAC name of 3-(4-bromo-2-fluorophenoxy)pentanenitrile (CID 43175099) is 3-(4-bromo-2-fluorophenoxy)pentanenitrile.
What is the SMILES notation for 3-(4-bromo-2-fluorophenoxy)pentanenitrile?
The canonical SMILES for 3-(4-bromo-2-fluorophenoxy)pentanenitrile is CCC(CC#N)Oc1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenoxy)pentanenitrile?
The InChIKey is FJJCZWHUFXOTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO/c1-2-9(5-6-14)15-11-4-3-8(12)7-10(11)13/h3-4,7,9H,2,5H2,1H3.
What are the key properties of 3-(4-bromo-2-fluorophenoxy)pentanenitrile?
3-(4-bromo-2-fluorophenoxy)pentanenitrile has a molecular weight of 272.12 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenoxy)pentanenitrile is sourced from PubChem (CID 43175099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).