1-(diaminomethylidene)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]guanidine

C11H14F3N5O — CID 168604353

IUPAC1-(diaminomethylidene)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C11H14F3N5O/c12-11(13,14)6-20-5-7-1-3-8(4-2-7)18-10(17)19-9(15)16/h1-4H,5-6H2,(H6,15,16,17,18,19)
InChIKeyQKOQVJFUPKVHIR-UHFFFAOYSA-N
MW289.26 g/mol
LogP0.99
Rot. Bonds4

About 1-(diaminomethylidene)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]guanidine

1-(diaminomethylidene)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]guanidine (PubChem CID 168604353) has the molecular formula C11H14F3N5O and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]guanidine
PubChem CID168604353
Molecular FormulaC11H14F3N5O
Molecular Weight289.26 g/mol
Exact Mass289.12
IUPAC Name1-(diaminomethylidene)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C11H14F3N5O/c12-11(13,14)6-20-5-7-1-3-8(4-2-7)18-10(17)19-9(15)16/h1-4H,5-6H2,(H6,15,16,17,18,19)
InChIKeyQKOQVJFUPKVHIR-UHFFFAOYSA-N
XLogP0.99
TPSA112.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]guanidine (CID 168604353) is 1-(diaminomethylidene)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]guanidine is NC(N)=N/C(N)=N/c1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]guanidine?
The InChIKey is QKOQVJFUPKVHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O/c12-11(13,14)6-20-5-7-1-3-8(4-2-7)18-10(17)19-9(15)16/h1-4H,5-6H2,(H6,15,16,17,18,19).
What are the key properties of 1-(diaminomethylidene)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]guanidine?
1-(diaminomethylidene)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]guanidine has a molecular weight of 289.26 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]guanidine is sourced from PubChem (CID 168604353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).