2-[3-(4-chlorophenyl)prop-2-enylideneamino]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methylideneamino]guanidine

C19H17ClF3N5 — CID 57225777

IUPAC2-[3-(4-chlorophenyl)prop-2-enylideneamino]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methylideneamino]guanidine
SMILESCN(N=Cc1ccc(C(F)(F)F)cc1)C(N)=NN=CC=Cc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3N5/c1-28(26-13-15-4-8-16(9-5-15)19(21,22)23)18(24)27-25-12-2-3-14-6-10-17(20)11-7-14/h2-13H,1H3,(H2,24,27)
InChIKeyFYQQIBSCBALCCB-UHFFFAOYSA-N
MW407.83 g/mol
LogP4.64
Rot. Bonds5

About 2-[3-(4-chlorophenyl)prop-2-enylideneamino]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methylideneamino]guanidine

2-[3-(4-chlorophenyl)prop-2-enylideneamino]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methylideneamino]guanidine (PubChem CID 57225777) has the molecular formula C19H17ClF3N5 and a molecular weight of 407.83 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)prop-2-enylideneamino]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)prop-2-enylideneamino]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methylideneamino]guanidine
PubChem CID57225777
Molecular FormulaC19H17ClF3N5
Molecular Weight407.83 g/mol
Exact Mass407.11
IUPAC Name2-[3-(4-chlorophenyl)prop-2-enylideneamino]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methylideneamino]guanidine
SMILESCN(N=Cc1ccc(C(F)(F)F)cc1)C(N)=NN=CC=Cc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3N5/c1-28(26-13-15-4-8-16(9-5-15)19(21,22)23)18(24)27-25-12-2-3-14-6-10-17(20)11-7-14/h2-13H,1H3,(H2,24,27)
InChIKeyFYQQIBSCBALCCB-UHFFFAOYSA-N
XLogP4.64
TPSA66.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)prop-2-enylideneamino]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[3-(4-chlorophenyl)prop-2-enylideneamino]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methylideneamino]guanidine (CID 57225777) is 2-[3-(4-chlorophenyl)prop-2-enylideneamino]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[3-(4-chlorophenyl)prop-2-enylideneamino]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[3-(4-chlorophenyl)prop-2-enylideneamino]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methylideneamino]guanidine is CN(N=Cc1ccc(C(F)(F)F)cc1)C(N)=NN=CC=Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)prop-2-enylideneamino]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methylideneamino]guanidine?
The InChIKey is FYQQIBSCBALCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5/c1-28(26-13-15-4-8-16(9-5-15)19(21,22)23)18(24)27-25-12-2-3-14-6-10-17(20)11-7-14/h2-13H,1H3,(H2,24,27).
What are the key properties of 2-[3-(4-chlorophenyl)prop-2-enylideneamino]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methylideneamino]guanidine?
2-[3-(4-chlorophenyl)prop-2-enylideneamino]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methylideneamino]guanidine has a molecular weight of 407.83 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)prop-2-enylideneamino]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methylideneamino]guanidine is sourced from PubChem (CID 57225777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).