1-(diaminomethylidene)-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine

C6H12F3N5 — CID 88836713

IUPAC1-(diaminomethylidene)-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine
SMILESCC/N=C(/N=C(N)N)NC(F)(F)CF
InChIInChI=1S/C6H12F3N5/c1-2-12-5(13-4(10)11)14-6(8,9)3-7/h2-3H2,1H3,(H5,10,11,12,13,14)
InChIKeyIBCLCEOCWXAWDR-UHFFFAOYSA-N
MW211.19 g/mol
LogP-0.21
Rot. Bonds3

About 1-(diaminomethylidene)-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine

1-(diaminomethylidene)-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine (PubChem CID 88836713) has the molecular formula C6H12F3N5 and a molecular weight of 211.19 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine
PubChem CID88836713
Molecular FormulaC6H12F3N5
Molecular Weight211.19 g/mol
Exact Mass211.10
IUPAC Name1-(diaminomethylidene)-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine
SMILESCC/N=C(/N=C(N)N)NC(F)(F)CF
InChIInChI=1S/C6H12F3N5/c1-2-12-5(13-4(10)11)14-6(8,9)3-7/h2-3H2,1H3,(H5,10,11,12,13,14)
InChIKeyIBCLCEOCWXAWDR-UHFFFAOYSA-N
XLogP-0.21
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 5-0.21
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 22977224
2-Propyl-1-(trifluoromethyl)guanidine
CID 25032611
1-Ethyl-2-(2,2,2-trifluoroethyl)guanidine
CID 62362177
1-(2,2-Difluoroethyl)-2-methylguanidine
CID 79059355
3-(Diaminomethylidene)-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride
CID 88835805
1-(Diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride
CID 88836714
1-(2-Fluoroethyl)-2-methylguanidine
CID 117684259
1-Ethyl-2-(2-fluoroethyl)guanidine
CID 126973617
2-Ethyl-1-(1-fluoroethyl)guanidine
CID 146490667
2-(Aminomethyl)-1-(2-fluoroethyl)guanidine
CID 173488130
4-N-ethyl-4-N-methyl-2-(trifluoromethyl)-1,2-dihydro-1,3,5-triazine-4,6-diamine
CID 176522716
4-N,4-N-dimethyl-2-(trifluoromethyl)-1,2-dihydro-1,3,5-triazine-4,6-diamine
CID 176535395

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine (CID 88836713) is 1-(diaminomethylidene)-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine is CC/N=C(/N=C(N)N)NC(F)(F)CF.
What is the InChIKey of 1-(diaminomethylidene)-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine?
The InChIKey is IBCLCEOCWXAWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N5/c1-2-12-5(13-4(10)11)14-6(8,9)3-7/h2-3H2,1H3,(H5,10,11,12,13,14).
What are the key properties of 1-(diaminomethylidene)-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine?
1-(diaminomethylidene)-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine has a molecular weight of 211.19 g/mol, XLogP of -0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine is sourced from PubChem (CID 88836713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).