1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine

C11H16F3N3O2 — CID 119132284

IUPAC1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESC/N=C(\NCC(O)C(F)(F)F)N(C)Cc1ccco1
InChIInChI=1S/C11H16F3N3O2/c1-15-10(16-6-9(18)11(12,13)14)17(2)7-8-4-3-5-19-8/h3-5,9,18H,6-7H2,1-2H3,(H,15,16)
InChIKeyJYRMGMOTGZELIV-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.21
Rot. Bonds4

About 1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine

1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (PubChem CID 119132284) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
PubChem CID119132284
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESC/N=C(\NCC(O)C(F)(F)F)N(C)Cc1ccco1
InChIInChI=1S/C11H16F3N3O2/c1-15-10(16-6-9(18)11(12,13)14)17(2)7-8-4-3-5-19-8/h3-5,9,18H,6-7H2,1-2H3,(H,15,16)
InChIKeyJYRMGMOTGZELIV-UHFFFAOYSA-N
XLogP1.21
TPSA61.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
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-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119131389
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119132004
2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119132289
1,1,1-trifluoro-3-(furan-2-ylmethylamino)propan-2-ol
CID 2738628
(2R)-1,1,1-trifluoro-3-(furan-2-ylmethylamino)propan-2-ol
CID 7221655
3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119160127
1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119153736
1-(2,4-difluorophenyl)-1-(furan-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 71889559
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111287908
3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine
CID 119160342
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292900
3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119159570

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The IUPAC name of 1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (CID 119132284) is 1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.
What is the SMILES notation for 1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The canonical SMILES for 1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is C/N=C(\NCC(O)C(F)(F)F)N(C)Cc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The InChIKey is JYRMGMOTGZELIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-15-10(16-6-9(18)11(12,13)14)17(2)7-8-4-3-5-19-8/h3-5,9,18H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine has a molecular weight of 279.26 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is sourced from PubChem (CID 119132284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).