1-(diaminomethylidene)-2-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]guanidine

C12H16F3N5O2 — CID 168605957

IUPAC1-(diaminomethylidene)-2-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]guanidine
SMILESCOC(OC)c1ccc(/N=C(\N)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C12H16F3N5O2/c1-21-9(22-2)7-4-3-6(5-8(7)12(13,14)15)19-11(18)20-10(16)17/h3-5,9H,1-2H3,(H6,16,17,18,19,20)
InChIKeyVTSSGZJKJPWROF-UHFFFAOYSA-N
MW319.29 g/mol
LogP1.22
Rot. Bonds4

About 1-(diaminomethylidene)-2-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]guanidine

1-(diaminomethylidene)-2-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]guanidine (PubChem CID 168605957) has the molecular formula C12H16F3N5O2 and a molecular weight of 319.29 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]guanidine
PubChem CID168605957
Molecular FormulaC12H16F3N5O2
Molecular Weight319.29 g/mol
Exact Mass319.13
IUPAC Name1-(diaminomethylidene)-2-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]guanidine
SMILESCOC(OC)c1ccc(/N=C(\N)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C12H16F3N5O2/c1-21-9(22-2)7-4-3-6(5-8(7)12(13,14)15)19-11(18)20-10(16)17/h3-5,9H,1-2H3,(H6,16,17,18,19,20)
InChIKeyVTSSGZJKJPWROF-UHFFFAOYSA-N
XLogP1.22
TPSA121.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]guanidine (CID 168605957) is 1-(diaminomethylidene)-2-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]guanidine is COC(OC)c1ccc(/N=C(\N)N=C(N)N)cc1C(F)(F)F.
What is the InChIKey of 1-(diaminomethylidene)-2-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is VTSSGZJKJPWROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O2/c1-21-9(22-2)7-4-3-6(5-8(7)12(13,14)15)19-11(18)20-10(16)17/h3-5,9H,1-2H3,(H6,16,17,18,19,20).
What are the key properties of 1-(diaminomethylidene)-2-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]guanidine?
1-(diaminomethylidene)-2-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 319.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 168605957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).