1-[[4-fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine

C10H11F4N3S — CID 121451064

IUPAC1-[[4-fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)Cc1ccc(F)cc1SC(F)(F)F
InChIInChI=1S/C10H11F4N3S/c1-17(9(15)16)5-6-2-3-7(11)4-8(6)18-10(12,13)14/h2-4H,5H2,1H3,(H3,15,16)
InChIKeyBSTCNCBFBYVJBU-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.76
Rot. Bonds3

About 1-[[4-fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine

1-[[4-fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine (PubChem CID 121451064) has the molecular formula C10H11F4N3S and a molecular weight of 281.28 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[[4-fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine
PubChem CID121451064
Molecular FormulaC10H11F4N3S
Molecular Weight281.28 g/mol
Exact Mass281.06
IUPAC Name1-[[4-fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)Cc1ccc(F)cc1SC(F)(F)F
InChIInChI=1S/C10H11F4N3S/c1-17(9(15)16)5-6-2-3-7(11)4-8(6)18-10(12,13)14/h2-4H,5H2,1H3,(H3,15,16)
InChIKeyBSTCNCBFBYVJBU-UHFFFAOYSA-N
XLogP2.76
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.76
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

Methanidyl-[[2-(trifluoromethylsulfanyl)phenyl]methyl]azanium
CID 57732269
1-[[5-Fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine
CID 121451065
1-Methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
CID 121451072
1-[[3-Fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine
CID 121451073
1-[[2-Fluoro-6-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine
CID 121451091
1,2-Dimethyl-3-[[3-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
CID 121451138
2-[[2-(Trifluoromethylsulfanyl)phenyl]methyl]guanidine
CID 121451143
1-Ethyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
CID 121451232
1-Ethyl-1-[[2-methyl-6-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
CID 121451304
1-Ethyl-1-[[3-methyl-2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
CID 121451368
1-Ethyl-1-[[4-methyl-2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
CID 121451369
1-Ethyl-1-[[5-methyl-2-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
CID 121451387

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine?
The IUPAC name of 1-[[4-fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine (CID 121451064) is 1-[[4-fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine.
What is the SMILES notation for 1-[[4-fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine?
The canonical SMILES for 1-[[4-fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine is [H]/N=C(\N)N(C)Cc1ccc(F)cc1SC(F)(F)F.
What is the InChIKey of 1-[[4-fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine?
The InChIKey is BSTCNCBFBYVJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F4N3S/c1-17(9(15)16)5-6-2-3-7(11)4-8(6)18-10(12,13)14/h2-4H,5H2,1H3,(H3,15,16).
What are the key properties of 1-[[4-fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine?
1-[[4-fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine has a molecular weight of 281.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(trifluoromethylsulfanyl)phenyl]methyl]-1-methylguanidine is sourced from PubChem (CID 121451064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).