1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine

C14H19ClF3N3O — CID 111985177

IUPAC1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)N(C)CCOc1cccc(Cl)c1
InChIInChI=1S/C14H19ClF3N3O/c1-19-13(20-7-6-14(16,17)18)21(2)8-9-22-12-5-3-4-11(15)10-12/h3-5,10H,6-9H2,1-2H3,(H,19,20)
InChIKeyADNUBGJEJPSULQ-UHFFFAOYSA-N
MW337.77 g/mol
LogP3.18
Rot. Bonds6

About 1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine

1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111985177) has the molecular formula C14H19ClF3N3O and a molecular weight of 337.77 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111985177
Molecular FormulaC14H19ClF3N3O
Molecular Weight337.77 g/mol
Exact Mass337.12
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)N(C)CCOc1cccc(Cl)c1
InChIInChI=1S/C14H19ClF3N3O/c1-19-13(20-7-6-14(16,17)18)21(2)8-9-22-12-5-3-4-11(15)10-12/h3-5,10H,6-9H2,1-2H3,(H,19,20)
InChIKeyADNUBGJEJPSULQ-UHFFFAOYSA-N
XLogP3.18
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111419229
N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111419228
1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984733
1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985196
2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985163
1-[2-(3-chlorophenoxy)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111419192
1-[2-(4-chlorophenoxy)ethyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111308272
2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111419205
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine
CID 111274449
3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea
CID 9239672
5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
CID 60954113
3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273297

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111985177) is 1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)N(C)CCOc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is ADNUBGJEJPSULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3N3O/c1-19-13(20-7-6-14(16,17)18)21(2)8-9-22-12-5-3-4-11(15)10-12/h3-5,10H,6-9H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 337.77 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111985177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).