2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine

C15H13ClF3N5O2 — CID 168592486

IUPAC2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine
SMILESCOc1cccc(C=NN=C(N)N)c1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H13ClF3N5O2/c1-25-11-4-2-3-8(6-23-24-14(20)21)12(11)26-13-10(16)5-9(7-22-13)15(17,18)19/h2-7H,1H3,(H4,20,21,24)
InChIKeyHUZPRUHGFRDENX-UHFFFAOYSA-N
MW387.75 g/mol
LogP3.16
Rot. Bonds5

About 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine

2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine (PubChem CID 168592486) has the molecular formula C15H13ClF3N5O2 and a molecular weight of 387.75 g/mol. Its IUPAC name is 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine
PubChem CID168592486
Molecular FormulaC15H13ClF3N5O2
Molecular Weight387.75 g/mol
Exact Mass387.07
IUPAC Name2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine
SMILESCOc1cccc(C=NN=C(N)N)c1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H13ClF3N5O2/c1-25-11-4-2-3-8(6-23-24-14(20)21)12(11)26-13-10(16)5-9(7-22-13)15(17,18)19/h2-7H,1H3,(H4,20,21,24)
InChIKeyHUZPRUHGFRDENX-UHFFFAOYSA-N
XLogP3.16
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.75
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine (CID 168592486) is 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine is COc1cccc(C=NN=C(N)N)c1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine?
The InChIKey is HUZPRUHGFRDENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5O2/c1-25-11-4-2-3-8(6-23-24-14(20)21)12(11)26-13-10(16)5-9(7-22-13)15(17,18)19/h2-7H,1H3,(H4,20,21,24).
What are the key properties of 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine?
2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine has a molecular weight of 387.75 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine is sourced from PubChem (CID 168592486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).