2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine

C12H18F3N3O2 — CID 119133116

IUPAC2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESC/N=C(\NCC(O)C(F)(F)F)NC(C)c1ccc(C)o1
InChIInChI=1S/C12H18F3N3O2/c1-7-4-5-9(20-7)8(2)18-11(16-3)17-6-10(19)12(13,14)15/h4-5,8,10,19H,6H2,1-3H3,(H2,16,17,18)
InChIKeyXTGUIFRHDWZJOL-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.74
Rot. Bonds4

About 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine

2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (PubChem CID 119133116) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
PubChem CID119133116
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESC/N=C(\NCC(O)C(F)(F)F)NC(C)c1ccc(C)o1
InChIInChI=1S/C12H18F3N3O2/c1-7-4-5-9(20-7)8(2)18-11(16-3)17-6-10(19)12(13,14)15/h4-5,8,10,19H,6H2,1-3H3,(H2,16,17,18)
InChIKeyXTGUIFRHDWZJOL-UHFFFAOYSA-N
XLogP1.74
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethylbutyl)-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 111984758
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 119139620
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111502529
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111499647
2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111517471
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 109392623
2,2,2-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 62491445
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 111984834
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 119156903
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111001917
1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111366493
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine
CID 97055859

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The IUPAC name of 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (CID 119133116) is 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The canonical SMILES for 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is C/N=C(\NCC(O)C(F)(F)F)NC(C)c1ccc(C)o1.
What is the InChIKey of 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The InChIKey is XTGUIFRHDWZJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-7-4-5-9(20-7)8(2)18-11(16-3)17-6-10(19)12(13,14)15/h4-5,8,10,19H,6H2,1-3H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine has a molecular weight of 293.29 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is sourced from PubChem (CID 119133116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).