1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

C14H18BrF4N3 — CID 109474595

IUPAC1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCc1cc(Br)ccc1F
InChIInChI=1S/C14H18BrF4N3/c1-2-20-13(22-8-6-14(17,18)19)21-7-5-10-9-11(15)3-4-12(10)16/h3-4,9H,2,5-8H2,1H3,(H2,20,21,22)
InChIKeyMBOZUYRMGWGZRW-UHFFFAOYSA-N
MW384.22 g/mol
LogP3.64
Rot. Bonds6

About 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474595) has the molecular formula C14H18BrF4N3 and a molecular weight of 384.22 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474595
Molecular FormulaC14H18BrF4N3
Molecular Weight384.22 g/mol
Exact Mass383.06
IUPAC Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCc1cc(Br)ccc1F
InChIInChI=1S/C14H18BrF4N3/c1-2-20-13(22-8-6-14(17,18)19)21-7-5-10-9-11(15)3-4-12(10)16/h3-4,9H,2,5-8H2,1H3,(H2,20,21,22)
InChIKeyMBOZUYRMGWGZRW-UHFFFAOYSA-N
XLogP3.64
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine
CID 110926886
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472375
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922127
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928709
1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111986731
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152277
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111965720
2-[2-(2,5-difluorophenyl)ethyl]-1,3-diethylguanidine
CID 111573052
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111991034
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472965
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 109471799
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850360

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (CID 109474595) is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCc1cc(Br)ccc1F.
What is the InChIKey of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is MBOZUYRMGWGZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF4N3/c1-2-20-13(22-8-6-14(17,18)19)21-7-5-10-9-11(15)3-4-12(10)16/h3-4,9H,2,5-8H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 384.22 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).