2-[(E)-(2-chloro-3-fluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chlorophenyl)methylideneamino]guanidine;2-[(E)-(2,5-dichlorophenyl)methylideneamino]guanidine;2-[(E)-(2,6-dichloro-3-pyridinyl)methylideneamino]guanidine;2-[(E)-(3-fluorophenyl)methylideneamino]guanidine

C39H41Cl6F2N21 — CID 172957365

IUPAC2-[(E)-(2-chloro-3-fluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chlorophenyl)methylideneamino]guanidine;2-[(E)-(2,5-dichlorophenyl)methylideneamino]guanidine;2-[(E)-(2,6-dichloro-3-pyridinyl)methylideneamino]guanidine;2-[(E)-(3-fluorophenyl)methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cc(Cl)ccc1Cl.NC(N)=N/N=C/c1ccc(Cl)nc1Cl.NC(N)=N/N=C/c1cccc(Cl)c1.NC(N)=N/N=C/c1cccc(F)c1.NC(N)=N/N=C/c1cccc(F)c1Cl
InChIInChI=1S/C8H8Cl2N4.C8H8ClFN4.C8H9ClN4.C8H9FN4.C7H7Cl2N5/c9-6-1-2-7(10)5(3-6)4-13-14-8(11)12;9-7-5(2-1-3-6(7)10)4-13-14-8(11)12;2*9-7-3-1-2-6(4-7)5-12-13-8(10)11;8-5-2-1-4(6(9)13-5)3-12-14-7(10)11/h2*1-4H,(H4,11,12,14);2*1-5H,(H4,10,11,13);1-3H,(H4,10,11,14)/b2*13-4+;2*12-5+;12-3+
InChIKeyOOQDQGXDRGYMNI-ZDDRSZPBSA-N
MW1054.62 g/mol
LogP5.06
Rot. Bonds10

About 2-[(E)-(2-chloro-3-fluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chlorophenyl)methylideneamino]guanidine;2-[(E)-(2,5-dichlorophenyl)methylideneamino]guanidine;2-[(E)-(2,6-dichloro-3-pyridinyl)methylideneamino]guanidine;2-[(E)-(3-fluorophenyl)methylideneamino]guanidine

2-[(E)-(2-chloro-3-fluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chlorophenyl)methylideneamino]guanidine;2-[(E)-(2,5-dichlorophenyl)methylideneamino]guanidine;2-[(E)-(2,6-dichloro-3-pyridinyl)methylideneamino]guanidine;2-[(E)-(3-fluorophenyl)methylideneamino]guanidine (PubChem CID 172957365) has the molecular formula C39H41Cl6F2N21 and a molecular weight of 1054.62 g/mol. Its IUPAC name is 2-[(E)-(2-chloro-3-fluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chlorophenyl)methylideneamino]guanidine;2-[(E)-(2,5-dichlorophenyl)methylideneamino]guanidine;2-[(E)-(2,6-dichloro-3-pyridinyl)methylideneamino]guanidine;2-[(E)-(3-fluorophenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-(2-chloro-3-fluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chlorophenyl)methylideneamino]guanidine;2-[(E)-(2,5-dichlorophenyl)methylideneamino]guanidine;2-[(E)-(2,6-dichloro-3-pyridinyl)methylideneamino]guanidine;2-[(E)-(3-fluorophenyl)methylideneamino]guanidine
PubChem CID172957365
Molecular FormulaC39H41Cl6F2N21
Molecular Weight1054.62 g/mol
Exact Mass1051.20
IUPAC Name2-[(E)-(2-chloro-3-fluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chlorophenyl)methylideneamino]guanidine;2-[(E)-(2,5-dichlorophenyl)methylideneamino]guanidine;2-[(E)-(2,6-dichloro-3-pyridinyl)methylideneamino]guanidine;2-[(E)-(3-fluorophenyl)methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cc(Cl)ccc1Cl.NC(N)=N/N=C/c1ccc(Cl)nc1Cl.NC(N)=N/N=C/c1cccc(Cl)c1.NC(N)=N/N=C/c1cccc(F)c1.NC(N)=N/N=C/c1cccc(F)c1Cl
InChIInChI=1S/C8H8Cl2N4.C8H8ClFN4.C8H9ClN4.C8H9FN4.C7H7Cl2N5/c9-6-1-2-7(10)5(3-6)4-13-14-8(11)12;9-7-5(2-1-3-6(7)10)4-13-14-8(11)12;2*9-7-3-1-2-6(4-7)5-12-13-8(10)11;8-5-2-1-4(6(9)13-5)3-12-14-7(10)11/h2*1-4H,(H4,11,12,14);2*1-5H,(H4,10,11,13);1-3H,(H4,10,11,14)/b2*13-4+;2*12-5+;12-3+
InChIKeyOOQDQGXDRGYMNI-ZDDRSZPBSA-N
XLogP5.06
TPSA396.69 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001054.62
LogP ≤ 55.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(E)-(2-chloro-3-fluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chlorophenyl)methylideneamino]guanidine;2-[(E)-(2,5-dichlorophenyl)methylideneamino]guanidine;2-[(E)-(2,6-dichloro-3-pyridinyl)methylideneamino]guanidine;2-[(E)-(3-fluorophenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(E)-(2-chloro-3-fluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chlorophenyl)methylideneamino]guanidine;2-[(E)-(2,5-dichlorophenyl)methylideneamino]guanidine;2-[(E)-(2,6-dichloro-3-pyridinyl)methylideneamino]guanidine;2-[(E)-(3-fluorophenyl)methylideneamino]guanidine (CID 172957365) is 2-[(E)-(2-chloro-3-fluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chlorophenyl)methylideneamino]guanidine;2-[(E)-(2,5-dichlorophenyl)methylideneamino]guanidine;2-[(E)-(2,6-dichloro-3-pyridinyl)methylideneamino]guanidine;2-[(E)-(3-fluorophenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-(2-chloro-3-fluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chlorophenyl)methylideneamino]guanidine;2-[(E)-(2,5-dichlorophenyl)methylideneamino]guanidine;2-[(E)-(2,6-dichloro-3-pyridinyl)methylideneamino]guanidine;2-[(E)-(3-fluorophenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-(2-chloro-3-fluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chlorophenyl)methylideneamino]guanidine;2-[(E)-(2,5-dichlorophenyl)methylideneamino]guanidine;2-[(E)-(2,6-dichloro-3-pyridinyl)methylideneamino]guanidine;2-[(E)-(3-fluorophenyl)methylideneamino]guanidine is NC(N)=N/N=C/c1cc(Cl)ccc1Cl.NC(N)=N/N=C/c1ccc(Cl)nc1Cl.NC(N)=N/N=C/c1cccc(Cl)c1.NC(N)=N/N=C/c1cccc(F)c1.NC(N)=N/N=C/c1cccc(F)c1Cl.
What is the InChIKey of 2-[(E)-(2-chloro-3-fluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chlorophenyl)methylideneamino]guanidine;2-[(E)-(2,5-dichlorophenyl)methylideneamino]guanidine;2-[(E)-(2,6-dichloro-3-pyridinyl)methylideneamino]guanidine;2-[(E)-(3-fluorophenyl)methylideneamino]guanidine?
The InChIKey is OOQDQGXDRGYMNI-ZDDRSZPBSA-N. The full InChI is InChI=1S/C8H8Cl2N4.C8H8ClFN4.C8H9ClN4.C8H9FN4.C7H7Cl2N5/c9-6-1-2-7(10)5(3-6)4-13-14-8(11)12;9-7-5(2-1-3-6(7)10)4-13-14-8(11)12;2*9-7-3-1-2-6(4-7)5-12-13-8(10)11;8-5-2-1-4(6(9)13-5)3-12-14-7(10)11/h2*1-4H,(H4,11,12,14);2*1-5H,(H4,10,11,13);1-3H,(H4,10,11,14)/b2*13-4+;2*12-5+;12-3+.
What are the key properties of 2-[(E)-(2-chloro-3-fluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chlorophenyl)methylideneamino]guanidine;2-[(E)-(2,5-dichlorophenyl)methylideneamino]guanidine;2-[(E)-(2,6-dichloro-3-pyridinyl)methylideneamino]guanidine;2-[(E)-(3-fluorophenyl)methylideneamino]guanidine?
2-[(E)-(2-chloro-3-fluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chlorophenyl)methylideneamino]guanidine;2-[(E)-(2,5-dichlorophenyl)methylideneamino]guanidine;2-[(E)-(2,6-dichloro-3-pyridinyl)methylideneamino]guanidine;2-[(E)-(3-fluorophenyl)methylideneamino]guanidine has a molecular weight of 1054.62 g/mol, XLogP of 5.06, 10 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2-chloro-3-fluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chlorophenyl)methylideneamino]guanidine;2-[(E)-(2,5-dichlorophenyl)methylideneamino]guanidine;2-[(E)-(2,6-dichloro-3-pyridinyl)methylideneamino]guanidine;2-[(E)-(3-fluorophenyl)methylideneamino]guanidine is sourced from PubChem (CID 172957365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).