1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

C19H22F3N3O — CID 111038989

IUPAC1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ccc(COCC(F)(F)F)cc2)cc1C
InChIInChI=1S/C19H22F3N3O/c1-13-3-8-17(9-14(13)2)25-18(23)24-10-15-4-6-16(7-5-15)11-26-12-19(20,21)22/h3-9H,10-12H2,1-2H3,(H3,23,24,25)
InChIKeyYOROPIDACWRWIF-UHFFFAOYSA-N
MW365.40 g/mol
LogP4.31
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111038989) has the molecular formula C19H22F3N3O and a molecular weight of 365.40 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111038989
Molecular FormulaC19H22F3N3O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Name1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ccc(COCC(F)(F)F)cc2)cc1C
InChIInChI=1S/C19H22F3N3O/c1-13-3-8-17(9-14(13)2)25-18(23)24-10-15-4-6-16(7-5-15)11-26-12-19(20,21)22/h3-9H,10-12H2,1-2H3,(H3,23,24,25)
InChIKeyYOROPIDACWRWIF-UHFFFAOYSA-N
XLogP4.31
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.31
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111038989) is 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is Cc1ccc(N/C(N)=N/Cc2ccc(COCC(F)(F)F)cc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is YOROPIDACWRWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O/c1-13-3-8-17(9-14(13)2)25-18(23)24-10-15-4-6-16(7-5-15)11-26-12-19(20,21)22/h3-9H,10-12H2,1-2H3,(H3,23,24,25).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 365.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111038989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).