N-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine

C13H18BrClFNO — CID 114042841

IUPACN-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine
SMILESCCC(C)(C)NCCOc1cc(F)c(Cl)cc1Br
InChIInChI=1S/C13H18BrClFNO/c1-4-13(2,3)17-5-6-18-12-8-11(16)10(15)7-9(12)14/h7-8,17H,4-6H2,1-3H3
InChIKeyRTRACUGCORDAAE-UHFFFAOYSA-N
MW338.65 g/mol
LogP4.40
Rot. Bonds6

About N-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine

N-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine (PubChem CID 114042841) has the molecular formula C13H18BrClFNO and a molecular weight of 338.65 g/mol. Its IUPAC name is N-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine.

Molecular Properties

Compound NameN-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine
PubChem CID114042841
Molecular FormulaC13H18BrClFNO
Molecular Weight338.65 g/mol
Exact Mass337.02
IUPAC NameN-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine
SMILESCCC(C)(C)NCCOc1cc(F)c(Cl)cc1Br
InChIInChI=1S/C13H18BrClFNO/c1-4-13(2,3)17-5-6-18-12-8-11(16)10(15)7-9(12)14/h7-8,17H,4-6H2,1-3H3
InChIKeyRTRACUGCORDAAE-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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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Related Compounds

N-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine
CID 55092828
N-[2-(2,4-difluorophenoxy)ethyl]-2-methylbutan-2-amine
CID 62572855
3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
CID 114042814
N-[2-(2,6-dibromophenoxy)ethyl]-2-methylbutan-2-amine
CID 62598982
1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene
CID 131020668
N-[2-(3-fluoro-4-methylphenoxy)ethyl]-2-methylbutan-2-amine
CID 107170931
4-(2-bromo-4-chloro-5-fluorophenoxy)butanehydrazide
CID 114042852
N-[2-(2-ethoxyphenoxy)ethyl]-2-methylbutan-2-amine
CID 55088165
2-methyl-N-[2-(2-methylsulfanylphenoxy)ethyl]butan-2-amine
CID 63649567
4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine
CID 114042774
(Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid
CID 114042584
N-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethyl]-2-methylbutan-2-amine
CID 103175670

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine?
The IUPAC name of N-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine (CID 114042841) is N-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine.
What is the SMILES notation for N-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine?
The canonical SMILES for N-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine is CCC(C)(C)NCCOc1cc(F)c(Cl)cc1Br.
What is the InChIKey of N-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine?
The InChIKey is RTRACUGCORDAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFNO/c1-4-13(2,3)17-5-6-18-12-8-11(16)10(15)7-9(12)14/h7-8,17H,4-6H2,1-3H3.
What are the key properties of N-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine?
N-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine has a molecular weight of 338.65 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine is sourced from PubChem (CID 114042841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).