2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine

C6H12F3N5 — CID 176546898

IUPAC2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine
SMILES[H]/N=C(N)/N=C(\N)N(C)CCC(F)(F)F
InChIInChI=1S/C6H12F3N5/c1-14(3-2-6(7,8)9)5(12)13-4(10)11/h2-3H2,1H3,(H5,10,11,12,13)
InChIKeyXEGIAAYSTYNJMK-UHFFFAOYSA-N
MW211.19 g/mol
LogP0.08
Rot. Bonds2

About 2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine

2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine (PubChem CID 176546898) has the molecular formula C6H12F3N5 and a molecular weight of 211.19 g/mol. Its IUPAC name is 2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine
PubChem CID176546898
Molecular FormulaC6H12F3N5
Molecular Weight211.19 g/mol
Exact Mass211.10
IUPAC Name2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine
SMILES[H]/N=C(N)/N=C(\N)N(C)CCC(F)(F)F
InChIInChI=1S/C6H12F3N5/c1-14(3-2-6(7,8)9)5(12)13-4(10)11/h2-3H2,1H3,(H5,10,11,12,13)
InChIKeyXEGIAAYSTYNJMK-UHFFFAOYSA-N
XLogP0.08
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine
CID 176546720
2-carbamimidoyl-1-methyl-1-tridecylguanidine;hydrochloride
CID 176529990
2-carbamimidoyl-1,1-dimethylguanidine;ethanol;hydrochloride
CID 176531718
2-carbamimidoyl-1-(cyclopentylmethyl)-1-methylguanidine
CID 176547026
2-carbamimidoyl-1,1-dimethylguanidine;ethene;hydrochloride
CID 176525900
1-tert-butyl-2-carbamimidoyl-1-propylguanidine
CID 176525603
2-carbamimidoyl-1-methoxy-1-methylguanidine
CID 176522466
1-butyl-1-tert-butyl-2-carbamimidoylguanidine
CID 176525602
2-carbamimidoyl-1-ethyl-1-propylguanidine;hydrochloride
CID 176546682
2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride
CID 176530565
2-carbamimidoyl-1,1-dimethylguanidine;hexanedioic acid
CID 176517740
2-carbamimidoyl-1,1-dihexylguanidine;hydrochloride
CID 176518115

Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine (CID 176546898) is 2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine is [H]/N=C(N)/N=C(\N)N(C)CCC(F)(F)F.
What is the InChIKey of 2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is XEGIAAYSTYNJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N5/c1-14(3-2-6(7,8)9)5(12)13-4(10)11/h2-3H2,1H3,(H5,10,11,12,13).
What are the key properties of 2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine?
2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 211.19 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 176546898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).