N'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide

C11H11ClF3N5O — CID 86343735

IUPACN'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide
SMILESNC(=N\c1ccc(OC(F)(F)F)c(Cl)c1)/N=C(\N)N1CC1
InChIInChI=1S/C11H11ClF3N5O/c12-7-5-6(1-2-8(7)21-11(13,14)15)18-9(16)19-10(17)20-3-4-20/h1-2,5H,3-4H2,(H4,16,17,18,19)
InChIKeyJODLXNVZHDZTOE-UHFFFAOYSA-N
MW321.69 g/mol
LogP1.82
Rot. Bonds2

About N'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide

N'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide (PubChem CID 86343735) has the molecular formula C11H11ClF3N5O and a molecular weight of 321.69 g/mol. Its IUPAC name is N'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide
PubChem CID86343735
Molecular FormulaC11H11ClF3N5O
Molecular Weight321.69 g/mol
Exact Mass321.06
IUPAC NameN'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide
SMILESNC(=N\c1ccc(OC(F)(F)F)c(Cl)c1)/N=C(\N)N1CC1
InChIInChI=1S/C11H11ClF3N5O/c12-7-5-6(1-2-8(7)21-11(13,14)15)18-9(16)19-10(17)20-3-4-20/h1-2,5H,3-4H2,(H4,16,17,18,19)
InChIKeyJODLXNVZHDZTOE-UHFFFAOYSA-N
XLogP1.82
TPSA89.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 51.82
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 142720639
N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 78093074
N'-[N'-[4-fluoro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 90246374
4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 154018231
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78092899
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 141426679
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 171158004
4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide
CID 121358281
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142720633
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 172828470
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 156631545
4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 123271421

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide?
The IUPAC name of N'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide (CID 86343735) is N'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide.
What is the SMILES notation for N'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide?
The canonical SMILES for N'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide is NC(=N\c1ccc(OC(F)(F)F)c(Cl)c1)/N=C(\N)N1CC1.
What is the InChIKey of N'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide?
The InChIKey is JODLXNVZHDZTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N5O/c12-7-5-6(1-2-8(7)21-11(13,14)15)18-9(16)19-10(17)20-3-4-20/h1-2,5H,3-4H2,(H4,16,17,18,19).
What are the key properties of N'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide?
N'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide has a molecular weight of 321.69 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide is sourced from PubChem (CID 86343735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).