N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide

C12H14F3N5O — CID 71512107

IUPACN'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide
SMILESN/C(=N/C(N)=N/c1ccc(OC(F)(F)F)cc1)N1CCC1
InChIInChI=1S/C12H14F3N5O/c13-12(14,15)21-9-4-2-8(3-5-9)18-10(16)19-11(17)20-6-1-7-20/h2-5H,1,6-7H2,(H4,16,17,18,19)
InChIKeyWCWZHEGOOZVDPC-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.55
Rot. Bonds2

About N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide

N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide (PubChem CID 71512107) has the molecular formula C12H14F3N5O and a molecular weight of 301.27 g/mol. Its IUPAC name is N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide
PubChem CID71512107
Molecular FormulaC12H14F3N5O
Molecular Weight301.27 g/mol
Exact Mass301.12
IUPAC NameN'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide
SMILESN/C(=N/C(N)=N/c1ccc(OC(F)(F)F)cc1)N1CCC1
InChIInChI=1S/C12H14F3N5O/c13-12(14,15)21-9-4-2-8(3-5-9)18-10(16)19-11(17)20-6-1-7-20/h2-5H,1,6-7H2,(H4,16,17,18,19)
InChIKeyWCWZHEGOOZVDPC-UHFFFAOYSA-N
XLogP1.55
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.55
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 N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide?
The IUPAC name of N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide (CID 71512107) is N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide.
What is the SMILES notation for N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide?
The canonical SMILES for N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide is N/C(=N/C(N)=N/c1ccc(OC(F)(F)F)cc1)N1CCC1.
What is the InChIKey of N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide?
The InChIKey is WCWZHEGOOZVDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O/c13-12(14,15)21-9-4-2-8(3-5-9)18-10(16)19-11(17)20-6-1-7-20/h2-5H,1,6-7H2,(H4,16,17,18,19).
What are the key properties of N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide?
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide has a molecular weight of 301.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide is sourced from PubChem (CID 71512107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).