2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C16H16ClF5N4OS — CID 111987411

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H16ClF5N4OS/c1-2-23-15(25-7-13-26-12(8-28-13)16(20,21)22)24-6-9-5-10(17)3-4-11(9)27-14(18)19/h3-5,8,14H,2,6-7H2,1H3,(H2,23,24,25)
InChIKeyHAXKMQLZIDHHKL-UHFFFAOYSA-N
MW442.84 g/mol
LogP4.67
Rot. Bonds7

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111987411) has the molecular formula C16H16ClF5N4OS and a molecular weight of 442.84 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111987411
Molecular FormulaC16H16ClF5N4OS
Molecular Weight442.84 g/mol
Exact Mass442.07
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H16ClF5N4OS/c1-2-23-15(25-7-13-26-12(8-28-13)16(20,21)22)24-6-9-5-10(17)3-4-11(9)27-14(18)19/h3-5,8,14H,2,6-7H2,1H3,(H2,23,24,25)
InChIKeyHAXKMQLZIDHHKL-UHFFFAOYSA-N
XLogP4.67
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.84
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111709219
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616262
1-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616682
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615408
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111987119
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544328
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617776
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615927
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420030
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617438
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111708846
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616010

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111987411) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is HAXKMQLZIDHHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF5N4OS/c1-2-23-15(25-7-13-26-12(8-28-13)16(20,21)22)24-6-9-5-10(17)3-4-11(9)27-14(18)19/h3-5,8,14H,2,6-7H2,1H3,(H2,23,24,25).
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 442.84 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111987411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).