2-[(E)-(2-chloro-3,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chloro-2-fluorophenyl)methylideneamino]guanidine;ethane

C18H21Cl2F3N8 — CID 145167086

IUPAC2-[(E)-(2-chloro-3,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chloro-2-fluorophenyl)methylideneamino]guanidine;ethane
SMILESCC.NC(N)=N/N=C/c1cc(F)cc(F)c1Cl.NC(N)=N/N=C/c1cccc(Cl)c1F
InChIInChI=1S/C8H7ClF2N4.C8H8ClFN4.C2H6/c9-7-4(3-14-15-8(12)13)1-5(10)2-6(7)11;9-6-3-1-2-5(7(6)10)4-13-14-8(11)12;1-2/h1-3H,(H4,12,13,15);1-4H,(H4,11,12,14);1-2H3/b14-3+;13-4+;
InChIKeyNWSLSMTZBIGDGN-KAQYBRNSSA-N
MW477.32 g/mol
LogP3.34
Rot. Bonds4

About 2-[(E)-(2-chloro-3,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chloro-2-fluorophenyl)methylideneamino]guanidine;ethane

2-[(E)-(2-chloro-3,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chloro-2-fluorophenyl)methylideneamino]guanidine;ethane (PubChem CID 145167086) has the molecular formula C18H21Cl2F3N8 and a molecular weight of 477.32 g/mol. Its IUPAC name is 2-[(E)-(2-chloro-3,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chloro-2-fluorophenyl)methylideneamino]guanidine;ethane.

Molecular Properties

Compound Name2-[(E)-(2-chloro-3,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chloro-2-fluorophenyl)methylideneamino]guanidine;ethane
PubChem CID145167086
Molecular FormulaC18H21Cl2F3N8
Molecular Weight477.32 g/mol
Exact Mass476.12
IUPAC Name2-[(E)-(2-chloro-3,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chloro-2-fluorophenyl)methylideneamino]guanidine;ethane
SMILESCC.NC(N)=N/N=C/c1cc(F)cc(F)c1Cl.NC(N)=N/N=C/c1cccc(Cl)c1F
InChIInChI=1S/C8H7ClF2N4.C8H8ClFN4.C2H6/c9-7-4(3-14-15-8(12)13)1-5(10)2-6(7)11;9-6-3-1-2-5(7(6)10)4-13-14-8(11)12;1-2/h1-3H,(H4,12,13,15);1-4H,(H4,11,12,14);1-2H3/b14-3+;13-4+;
InChIKeyNWSLSMTZBIGDGN-KAQYBRNSSA-N
XLogP3.34
TPSA153.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-3,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chloro-2-fluorophenyl)methylideneamino]guanidine;ethane?
The IUPAC name of 2-[(E)-(2-chloro-3,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chloro-2-fluorophenyl)methylideneamino]guanidine;ethane (CID 145167086) is 2-[(E)-(2-chloro-3,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chloro-2-fluorophenyl)methylideneamino]guanidine;ethane.
What is the SMILES notation for 2-[(E)-(2-chloro-3,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chloro-2-fluorophenyl)methylideneamino]guanidine;ethane?
The canonical SMILES for 2-[(E)-(2-chloro-3,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chloro-2-fluorophenyl)methylideneamino]guanidine;ethane is CC.NC(N)=N/N=C/c1cc(F)cc(F)c1Cl.NC(N)=N/N=C/c1cccc(Cl)c1F.
What is the InChIKey of 2-[(E)-(2-chloro-3,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chloro-2-fluorophenyl)methylideneamino]guanidine;ethane?
The InChIKey is NWSLSMTZBIGDGN-KAQYBRNSSA-N. The full InChI is InChI=1S/C8H7ClF2N4.C8H8ClFN4.C2H6/c9-7-4(3-14-15-8(12)13)1-5(10)2-6(7)11;9-6-3-1-2-5(7(6)10)4-13-14-8(11)12;1-2/h1-3H,(H4,12,13,15);1-4H,(H4,11,12,14);1-2H3/b14-3+;13-4+;.
What are the key properties of 2-[(E)-(2-chloro-3,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chloro-2-fluorophenyl)methylideneamino]guanidine;ethane?
2-[(E)-(2-chloro-3,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chloro-2-fluorophenyl)methylideneamino]guanidine;ethane has a molecular weight of 477.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2-chloro-3,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chloro-2-fluorophenyl)methylideneamino]guanidine;ethane is sourced from PubChem (CID 145167086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).