1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine

C17H16F5N3O — CID 110930216

IUPAC1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCc1ccc(Oc2ccc(F)c(F)c2)cc1C(F)(F)F
InChIInChI=1S/C17H16F5N3O/c1-23-16(24-2)25-9-10-3-4-11(7-13(10)17(20,21)22)26-12-5-6-14(18)15(19)8-12/h3-8H,9H2,1-2H3,(H2,23,24,25)
InChIKeyDQONEFMDWCDRFJ-UHFFFAOYSA-N
MW373.33 g/mol
LogP4.07
Rot. Bonds4

About 1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine

1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine (PubChem CID 110930216) has the molecular formula C17H16F5N3O and a molecular weight of 373.33 g/mol. Its IUPAC name is 1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine
PubChem CID110930216
Molecular FormulaC17H16F5N3O
Molecular Weight373.33 g/mol
Exact Mass373.12
IUPAC Name1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCc1ccc(Oc2ccc(F)c(F)c2)cc1C(F)(F)F
InChIInChI=1S/C17H16F5N3O/c1-23-16(24-2)25-9-10-3-4-11(7-13(10)17(20,21)22)26-12-5-6-14(18)15(19)8-12/h3-8H,9H2,1-2H3,(H2,23,24,25)
InChIKeyDQONEFMDWCDRFJ-UHFFFAOYSA-N
XLogP4.07
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.07
H-Bond Donors ≤ 52
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

1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 75493865
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981829
1-[2-(3,4-difluorophenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 111107606
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629074
N-tert-butyl-2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383935
3-[[N'-methyl-N-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111694781
N-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 166378813
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368146
1-(2-ethoxyethyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889647
1-[(2,4-dichlorophenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893037
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111595410
4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875276

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine (CID 110930216) is 1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine is C/N=C(\NC)NCc1ccc(Oc2ccc(F)c(F)c2)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine?
The InChIKey is DQONEFMDWCDRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N3O/c1-23-16(24-2)25-9-10-3-4-11(7-13(10)17(20,21)22)26-12-5-6-14(18)15(19)8-12/h3-8H,9H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine?
1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine has a molecular weight of 373.33 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine is sourced from PubChem (CID 110930216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).