4-(4-bromo-2-chloro-5-fluorophenoxy)-N-ethylpentan-1-amine

C13H18BrClFNO — CID 114270959

IUPAC4-(4-bromo-2-chloro-5-fluorophenoxy)-N-ethylpentan-1-amine
SMILESCCNCCCC(C)Oc1cc(F)c(Br)cc1Cl
InChIInChI=1S/C13H18BrClFNO/c1-3-17-6-4-5-9(2)18-13-8-12(16)10(14)7-11(13)15/h7-9,17H,3-6H2,1-2H3
InChIKeyNXYUHMOFTOERAZ-UHFFFAOYSA-N
MW338.65 g/mol
LogP4.40
Rot. Bonds7

About 4-(4-bromo-2-chloro-5-fluorophenoxy)-N-ethylpentan-1-amine

4-(4-bromo-2-chloro-5-fluorophenoxy)-N-ethylpentan-1-amine (PubChem CID 114270959) has the molecular formula C13H18BrClFNO and a molecular weight of 338.65 g/mol. Its IUPAC name is 4-(4-bromo-2-chloro-5-fluorophenoxy)-N-ethylpentan-1-amine.

Molecular Properties

Compound Name4-(4-bromo-2-chloro-5-fluorophenoxy)-N-ethylpentan-1-amine
PubChem CID114270959
Molecular FormulaC13H18BrClFNO
Molecular Weight338.65 g/mol
Exact Mass337.02
IUPAC Name4-(4-bromo-2-chloro-5-fluorophenoxy)-N-ethylpentan-1-amine
SMILESCCNCCCC(C)Oc1cc(F)c(Br)cc1Cl
InChIInChI=1S/C13H18BrClFNO/c1-3-17-6-4-5-9(2)18-13-8-12(16)10(14)7-11(13)15/h7-9,17H,3-6H2,1-2H3
InChIKeyNXYUHMOFTOERAZ-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.65
LogP ≤ 54.40
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chloro-5-fluorophenoxy)-N-ethylpentan-1-amine?
The IUPAC name of 4-(4-bromo-2-chloro-5-fluorophenoxy)-N-ethylpentan-1-amine (CID 114270959) is 4-(4-bromo-2-chloro-5-fluorophenoxy)-N-ethylpentan-1-amine.
What is the SMILES notation for 4-(4-bromo-2-chloro-5-fluorophenoxy)-N-ethylpentan-1-amine?
The canonical SMILES for 4-(4-bromo-2-chloro-5-fluorophenoxy)-N-ethylpentan-1-amine is CCNCCCC(C)Oc1cc(F)c(Br)cc1Cl.
What is the InChIKey of 4-(4-bromo-2-chloro-5-fluorophenoxy)-N-ethylpentan-1-amine?
The InChIKey is NXYUHMOFTOERAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFNO/c1-3-17-6-4-5-9(2)18-13-8-12(16)10(14)7-11(13)15/h7-9,17H,3-6H2,1-2H3.
What are the key properties of 4-(4-bromo-2-chloro-5-fluorophenoxy)-N-ethylpentan-1-amine?
4-(4-bromo-2-chloro-5-fluorophenoxy)-N-ethylpentan-1-amine has a molecular weight of 338.65 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chloro-5-fluorophenoxy)-N-ethylpentan-1-amine is sourced from PubChem (CID 114270959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).