1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine

C16H16F3N5O2 — CID 168602079

IUPAC1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine
SMILESCOc1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C(\N)N=C(N)N
InChIInChI=1S/C16H16F3N5O2/c1-25-12-4-2-3-5-13(12)26-11-7-6-9(16(17,18)19)8-10(11)23-15(22)24-14(20)21/h2-8H,1H3,(H6,20,21,22,23,24)
InChIKeyCROPEJRROJFQTM-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.73
Rot. Bonds4

About 1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine

1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine (PubChem CID 168602079) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine
PubChem CID168602079
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC Name1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine
SMILESCOc1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C(\N)N=C(N)N
InChIInChI=1S/C16H16F3N5O2/c1-25-12-4-2-3-5-13(12)26-11-7-6-9(16(17,18)19)8-10(11)23-15(22)24-14(20)21/h2-8H,1H3,(H6,20,21,22,23,24)
InChIKeyCROPEJRROJFQTM-UHFFFAOYSA-N
XLogP2.73
TPSA121.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine (CID 168602079) is 1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine is COc1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C(\N)N=C(N)N.
What is the InChIKey of 1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine?
The InChIKey is CROPEJRROJFQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c1-25-12-4-2-3-5-13(12)26-11-7-6-9(16(17,18)19)8-10(11)23-15(22)24-14(20)21/h2-8H,1H3,(H6,20,21,22,23,24).
What are the key properties of 1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine?
1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine has a molecular weight of 367.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 168602079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).