1-(diaminomethylidene)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C11H14F3N5 — CID 18432382

IUPAC1-(diaminomethylidene)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCC(/N=C(\N)N=C(N)N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H14F3N5/c1-6(18-10(17)19-9(15)16)7-2-4-8(5-3-7)11(12,13)14/h2-6H,1H3,(H6,15,16,17,18,19)
InChIKeyOHJUGPIRPMCKEW-UHFFFAOYSA-N
MW273.26 g/mol
LogP1.35
Rot. Bonds2

About 1-(diaminomethylidene)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine

1-(diaminomethylidene)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 18432382) has the molecular formula C11H14F3N5 and a molecular weight of 273.26 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID18432382
Molecular FormulaC11H14F3N5
Molecular Weight273.26 g/mol
Exact Mass273.12
IUPAC Name1-(diaminomethylidene)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCC(/N=C(\N)N=C(N)N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H14F3N5/c1-6(18-10(17)19-9(15)16)7-2-4-8(5-3-7)11(12,13)14/h2-6H,1H3,(H6,15,16,17,18,19)
InChIKeyOHJUGPIRPMCKEW-UHFFFAOYSA-N
XLogP1.35
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.35
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

N-(Phenylmethyl)guanidine
CID 16644
N'-[(1S)-1-phenylethyl]ethanimidamide;hydrobromide
CID 25231669
2-Benzyl-1-(diaminomethylidene)guanidine
CID 15006
1-(Diaminomethylidene)-2-[(3-fluorophenyl)methyl]guanidine
CID 83032501
4-Fluorobenzylguanidine
CID 2544654
Guanidine, (p-methylbenzyl)-
CID 25884
N-((2-Methylphenyl)methyl)guanidine
CID 39436
Methyl((1-(4-(trifluoromethyl)phenyl)ethyl))amine
CID 21251050
CID 450549
CID 450549
1-(1-Azidoethyl)-4-(trifluoromethyl)benzene
CID 101480597
Guanidine, (o-fluorobenzyl)-
CID 12805
Guanidine, (m-methylbenzyl)-
CID 56204

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 18432382) is 1-(diaminomethylidene)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CC(/N=C(\N)N=C(N)N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is OHJUGPIRPMCKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5/c1-6(18-10(17)19-9(15)16)7-2-4-8(5-3-7)11(12,13)14/h2-6H,1H3,(H6,15,16,17,18,19).
What are the key properties of 1-(diaminomethylidene)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-(diaminomethylidene)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 273.26 g/mol, XLogP of 1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[1-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 18432382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).