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

C13H8ClF6N3S — CID 174364241

IUPAC2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESN/C(=N\c1cc(C(F)(F)F)sc1Cl)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H8ClF6N3S/c14-10-8(5-9(24-10)13(18,19)20)23-11(21)22-7-3-1-2-6(4-7)12(15,16)17/h1-5H,(H3,21,22,23)
InChIKeyAGHRXXZCEPPHPS-UHFFFAOYSA-N
MW387.74 g/mol
LogP5.50
Rot. Bonds2

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

2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 174364241) has the molecular formula C13H8ClF6N3S and a molecular weight of 387.74 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID174364241
Molecular FormulaC13H8ClF6N3S
Molecular Weight387.74 g/mol
Exact Mass387.00
IUPAC Name2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESN/C(=N\c1cc(C(F)(F)F)sc1Cl)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H8ClF6N3S/c14-10-8(5-9(24-10)13(18,19)20)23-11(21)22-7-3-1-2-6(4-7)12(15,16)17/h1-5H,(H3,21,22,23)
InChIKeyAGHRXXZCEPPHPS-UHFFFAOYSA-N
XLogP5.50
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.74
LogP ≤ 55.50
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'}

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Related Compounds

2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine
CID 174349130
2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine
CID 18752103
1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine
CID 18751640
2-tert-butyl-1-[3-(trifluoromethyl)phenyl]guanidine
CID 62378697
2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine
CID 54570464
chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
CID 174624155
5-chloro-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625234
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(diaminomethylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 45033851
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
3-bromo-5-chloro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 107951405
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine (CID 174364241) is 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine is N/C(=N\c1cc(C(F)(F)F)sc1Cl)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is AGHRXXZCEPPHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF6N3S/c14-10-8(5-9(24-10)13(18,19)20)23-11(21)22-7-3-1-2-6(4-7)12(15,16)17/h1-5H,(H3,21,22,23).
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine?
2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 387.74 g/mol, XLogP of 5.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 174364241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).