3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine

C13H18BrClFNO — CID 114042814

IUPAC3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
SMILESCCNCC(C)(C)COc1cc(F)c(Cl)cc1Br
InChIInChI=1S/C13H18BrClFNO/c1-4-17-7-13(2,3)8-18-12-6-11(16)10(15)5-9(12)14/h5-6,17H,4,7-8H2,1-3H3
InChIKeyTZCUZIGWPKWDHJ-UHFFFAOYSA-N
MW338.65 g/mol
LogP4.26
Rot. Bonds6

About 3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine

3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine (PubChem CID 114042814) has the molecular formula C13H18BrClFNO and a molecular weight of 338.65 g/mol. Its IUPAC name is 3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
PubChem CID114042814
Molecular FormulaC13H18BrClFNO
Molecular Weight338.65 g/mol
Exact Mass337.02
IUPAC Name3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
SMILESCCNCC(C)(C)COc1cc(F)c(Cl)cc1Br
InChIInChI=1S/C13H18BrClFNO/c1-4-17-7-13(2,3)8-18-12-6-11(16)10(15)5-9(12)14/h5-6,17H,4,7-8H2,1-3H3
InChIKeyTZCUZIGWPKWDHJ-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine?
The IUPAC name of 3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine (CID 114042814) is 3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine?
The canonical SMILES for 3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine is CCNCC(C)(C)COc1cc(F)c(Cl)cc1Br.
What is the InChIKey of 3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine?
The InChIKey is TZCUZIGWPKWDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFNO/c1-4-17-7-13(2,3)8-18-12-6-11(16)10(15)5-9(12)14/h5-6,17H,4,7-8H2,1-3H3.
What are the key properties of 3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine?
3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine has a molecular weight of 338.65 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 114042814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).