1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

C14H19BrF3N3O — CID 109472375

IUPAC1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCOc1ccc(Br)cc1
InChIInChI=1S/C14H19BrF3N3O/c1-2-19-13(20-8-7-14(16,17)18)21-9-10-22-12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3,(H2,19,20,21)
InChIKeyUJUZOTWTFJQNKC-UHFFFAOYSA-N
MW382.22 g/mol
LogP3.34
Rot. Bonds7

About 1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472375) has the molecular formula C14H19BrF3N3O and a molecular weight of 382.22 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472375
Molecular FormulaC14H19BrF3N3O
Molecular Weight382.22 g/mol
Exact Mass381.07
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCOc1ccc(Br)cc1
InChIInChI=1S/C14H19BrF3N3O/c1-2-19-13(20-8-7-14(16,17)18)21-9-10-22-12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3,(H2,19,20,21)
InChIKeyUJUZOTWTFJQNKC-UHFFFAOYSA-N
XLogP3.34
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine
CID 110930173
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110974665
1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111945189
1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109471393
1-ethyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109473715
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109474595
2-(2-ethoxyethyl)-1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111894815
1-ethyl-2-(3-phenoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778957
2-[2-(4-bromophenoxy)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111126105
1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472372
1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473320
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644664

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (CID 109472375) is 1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCOc1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is UJUZOTWTFJQNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3N3O/c1-2-19-13(20-8-7-14(16,17)18)21-9-10-22-12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 382.22 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).