2-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine

C15H10ClF6N3S — CID 18751733

IUPAC2-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESN/C(=N\c1cc(SC(F)(F)F)ccc1Cl)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF6N3S/c16-11-5-4-10(26-15(20,21)22)7-12(11)25-13(23)24-9-3-1-2-8(6-9)14(17,18)19/h1-7H,(H3,23,24,25)
InChIKeyWZUBCDKQJJOSPO-UHFFFAOYSA-N
MW413.77 g/mol
LogP6.03
Rot. Bonds3

About 2-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine

2-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 18751733) has the molecular formula C15H10ClF6N3S and a molecular weight of 413.77 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID18751733
Molecular FormulaC15H10ClF6N3S
Molecular Weight413.77 g/mol
Exact Mass413.02
IUPAC Name2-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESN/C(=N\c1cc(SC(F)(F)F)ccc1Cl)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF6N3S/c16-11-5-4-10(26-15(20,21)22)7-12(11)25-13(23)24-9-3-1-2-8(6-9)14(17,18)19/h1-7H,(H3,23,24,25)
InChIKeyWZUBCDKQJJOSPO-UHFFFAOYSA-N
XLogP6.03
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.77
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine (CID 18751733) is 2-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine is N/C(=N\c1cc(SC(F)(F)F)ccc1Cl)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is WZUBCDKQJJOSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF6N3S/c16-11-5-4-10(26-15(20,21)22)7-12(11)25-13(23)24-9-3-1-2-8(6-9)14(17,18)19/h1-7H,(H3,23,24,25).
What are the key properties of 2-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine?
2-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 413.77 g/mol, XLogP of 6.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 18751733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).