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

C15H15ClF4N4S — CID 111616262

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C15H15ClF4N4S/c1-2-21-14(22-6-9-3-4-11(17)10(16)5-9)23-7-13-24-12(8-25-13)15(18,19)20/h3-5,8H,2,6-7H2,1H3,(H2,21,22,23)
InChIKeyABDKFGRULUGMGI-UHFFFAOYSA-N
MW394.83 g/mol
LogP4.21
Rot. Bonds5

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

2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111616262) has the molecular formula C15H15ClF4N4S and a molecular weight of 394.83 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111616262
Molecular FormulaC15H15ClF4N4S
Molecular Weight394.83 g/mol
Exact Mass394.06
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C15H15ClF4N4S/c1-2-21-14(22-6-9-3-4-11(17)10(16)5-9)23-7-13-24-12(8-25-13)15(18,19)20/h3-5,8H,2,6-7H2,1H3,(H2,21,22,23)
InChIKeyABDKFGRULUGMGI-UHFFFAOYSA-N
XLogP4.21
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689370
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617776
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615931
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615216
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616010
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616827
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-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111987411
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617275
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111617954
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617408
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617887

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111616262) is 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1ccc(F)c(Cl)c1)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is ABDKFGRULUGMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF4N4S/c1-2-21-14(22-6-9-3-4-11(17)10(16)5-9)23-7-13-24-12(8-25-13)15(18,19)20/h3-5,8H,2,6-7H2,1H3,(H2,21,22,23).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 394.83 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111616262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).