1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C17H16F5N3O — CID 111599888

IUPAC1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C17H16F5N3O/c18-13-7-12(8-14(19)9-13)5-6-24-16(23)25-10-11-1-3-15(4-2-11)26-17(20,21)22/h1-4,7-9H,5-6,10H2,(H3,23,24,25)
InChIKeyZWNGZEGEBGPMAM-UHFFFAOYSA-N
MW373.33 g/mol
LogP3.51
Rot. Bonds6

About 1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111599888) has the molecular formula C17H16F5N3O and a molecular weight of 373.33 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111599888
Molecular FormulaC17H16F5N3O
Molecular Weight373.33 g/mol
Exact Mass373.12
IUPAC Name1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C17H16F5N3O/c18-13-7-12(8-14(19)9-13)5-6-24-16(23)25-10-11-1-3-15(4-2-11)26-17(20,21)22/h1-4,7-9H,5-6,10H2,(H3,23,24,25)
InChIKeyZWNGZEGEBGPMAM-UHFFFAOYSA-N
XLogP3.51
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 53.51
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

1-[2-(2,4-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111801631
N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111819603
1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597912
1-(2-tert-butylsulfinylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111811493
2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111599144
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599906
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717
2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 139746208
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972
N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111597740
1-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598038

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111599888) is 1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCCc1cc(F)cc(F)c1.
What is the InChIKey of 1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is ZWNGZEGEBGPMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N3O/c18-13-7-12(8-14(19)9-13)5-6-24-16(23)25-10-11-1-3-15(4-2-11)26-17(20,21)22/h1-4,7-9H,5-6,10H2,(H3,23,24,25).
What are the key properties of 1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 373.33 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111599888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).