2-(4-chloro-3-ethoxy-2-fluorophenyl)-1-(diaminomethylidene)guanidine

C10H13ClFN5O — CID 168602849

IUPAC2-(4-chloro-3-ethoxy-2-fluorophenyl)-1-(diaminomethylidene)guanidine
SMILESCCOc1c(Cl)ccc(/N=C(\N)N=C(N)N)c1F
InChIInChI=1S/C10H13ClFN5O/c1-2-18-8-5(11)3-4-6(7(8)12)16-10(15)17-9(13)14/h3-4H,2H2,1H3,(H6,13,14,15,16,17)
InChIKeyRRSQQAZKDQPDME-UHFFFAOYSA-N
MW273.70 g/mol
LogP1.10
Rot. Bonds3

About 2-(4-chloro-3-ethoxy-2-fluorophenyl)-1-(diaminomethylidene)guanidine

2-(4-chloro-3-ethoxy-2-fluorophenyl)-1-(diaminomethylidene)guanidine (PubChem CID 168602849) has the molecular formula C10H13ClFN5O and a molecular weight of 273.70 g/mol. Its IUPAC name is 2-(4-chloro-3-ethoxy-2-fluorophenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(4-chloro-3-ethoxy-2-fluorophenyl)-1-(diaminomethylidene)guanidine
PubChem CID168602849
Molecular FormulaC10H13ClFN5O
Molecular Weight273.70 g/mol
Exact Mass273.08
IUPAC Name2-(4-chloro-3-ethoxy-2-fluorophenyl)-1-(diaminomethylidene)guanidine
SMILESCCOc1c(Cl)ccc(/N=C(\N)N=C(N)N)c1F
InChIInChI=1S/C10H13ClFN5O/c1-2-18-8-5(11)3-4-6(7(8)12)16-10(15)17-9(13)14/h3-4H,2H2,1H3,(H6,13,14,15,16,17)
InChIKeyRRSQQAZKDQPDME-UHFFFAOYSA-N
XLogP1.10
TPSA112.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.70
LogP ≤ 51.10
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 2-(4-chloro-3-ethoxy-2-fluorophenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(4-chloro-3-ethoxy-2-fluorophenyl)-1-(diaminomethylidene)guanidine (CID 168602849) is 2-(4-chloro-3-ethoxy-2-fluorophenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(4-chloro-3-ethoxy-2-fluorophenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(4-chloro-3-ethoxy-2-fluorophenyl)-1-(diaminomethylidene)guanidine is CCOc1c(Cl)ccc(/N=C(\N)N=C(N)N)c1F.
What is the InChIKey of 2-(4-chloro-3-ethoxy-2-fluorophenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is RRSQQAZKDQPDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN5O/c1-2-18-8-5(11)3-4-6(7(8)12)16-10(15)17-9(13)14/h3-4H,2H2,1H3,(H6,13,14,15,16,17).
What are the key properties of 2-(4-chloro-3-ethoxy-2-fluorophenyl)-1-(diaminomethylidene)guanidine?
2-(4-chloro-3-ethoxy-2-fluorophenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 273.70 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethoxy-2-fluorophenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168602849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).