1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

C18H20F4N4O — CID 111395083

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C18H20F4N4O/c1-23-17(24-8-7-13-3-2-4-15(19)9-13)26-11-14-5-6-16(25-10-14)27-12-18(20,21)22/h2-6,9-10H,7-8,11-12H2,1H3,(H2,23,24,26)
InChIKeyPLAXCPWDQVQJCV-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.07
Rot. Bonds7

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111395083) has the molecular formula C18H20F4N4O and a molecular weight of 384.38 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111395083
Molecular FormulaC18H20F4N4O
Molecular Weight384.38 g/mol
Exact Mass384.16
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C18H20F4N4O/c1-23-17(24-8-7-13-3-2-4-15(19)9-13)26-11-14-5-6-16(25-10-14)27-12-18(20,21)22/h2-6,9-10H,7-8,11-12H2,1H3,(H2,23,24,26)
InChIKeyPLAXCPWDQVQJCV-UHFFFAOYSA-N
XLogP3.07
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.07
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

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111395082
2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111136248
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111395072
2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268061
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111396529
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111882203
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111250865
2-methyl-1-(3-methylbutyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110977027
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111230602
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111266198
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111875939

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (CID 111395083) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is C/N=C(\NCCc1cccc(F)c1)NCc1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is PLAXCPWDQVQJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4O/c1-23-17(24-8-7-13-3-2-4-15(19)9-13)26-11-14-5-6-16(25-10-14)27-12-18(20,21)22/h2-6,9-10H,7-8,11-12H2,1H3,(H2,23,24,26).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 384.38 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111395083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).