2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2,3,4-trifluorophenyl)methyl]guanidine

C20H21F3N4 — CID 59684463

IUPAC2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2,3,4-trifluorophenyl)methyl]guanidine
SMILESCC(C)(C)c1ccc(C/N=C(\NC#N)NCc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C20H21F3N4/c1-20(2,3)15-7-4-13(5-8-15)10-25-19(27-12-24)26-11-14-6-9-16(21)18(23)17(14)22/h4-9H,10-11H2,1-3H3,(H2,25,26,27)
InChIKeyLXNYEKJEUKILKW-UHFFFAOYSA-N
MW374.41 g/mol
LogP4.12
Rot. Bonds4

About 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2,3,4-trifluorophenyl)methyl]guanidine

2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2,3,4-trifluorophenyl)methyl]guanidine (PubChem CID 59684463) has the molecular formula C20H21F3N4 and a molecular weight of 374.41 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2,3,4-trifluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2,3,4-trifluorophenyl)methyl]guanidine
PubChem CID59684463
Molecular FormulaC20H21F3N4
Molecular Weight374.41 g/mol
Exact Mass374.17
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2,3,4-trifluorophenyl)methyl]guanidine
SMILESCC(C)(C)c1ccc(C/N=C(\NC#N)NCc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C20H21F3N4/c1-20(2,3)15-7-4-13(5-8-15)10-25-19(27-12-24)26-11-14-6-9-16(21)18(23)17(14)22/h4-9H,10-11H2,1-3H3,(H2,25,26,27)
InChIKeyLXNYEKJEUKILKW-UHFFFAOYSA-N
XLogP4.12
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2,3,4-trifluorophenyl)methyl]guanidine?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2,3,4-trifluorophenyl)methyl]guanidine (CID 59684463) is 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2,3,4-trifluorophenyl)methyl]guanidine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2,3,4-trifluorophenyl)methyl]guanidine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2,3,4-trifluorophenyl)methyl]guanidine is CC(C)(C)c1ccc(C/N=C(\NC#N)NCc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2,3,4-trifluorophenyl)methyl]guanidine?
The InChIKey is LXNYEKJEUKILKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4/c1-20(2,3)15-7-4-13(5-8-15)10-25-19(27-12-24)26-11-14-6-9-16(21)18(23)17(14)22/h4-9H,10-11H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2,3,4-trifluorophenyl)methyl]guanidine?
2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2,3,4-trifluorophenyl)methyl]guanidine has a molecular weight of 374.41 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2,3,4-trifluorophenyl)methyl]guanidine is sourced from PubChem (CID 59684463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).