acetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide

C15H18F5N5O2S — CID 162315871

IUPACacetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
SMILESCC(=O)O.NC(=N/C(N)=N/c1ccc(SC(F)(F)F)cc1)N1CCC(F)(F)C1
InChIInChI=1S/C13H14F5N5S.C2H4O2/c14-12(15)5-6-23(7-12)11(20)22-10(19)21-8-1-3-9(4-2-8)24-13(16,17)18;1-2(3)4/h1-4H,5-7H2,(H4,19,20,21,22);1H3,(H,3,4)
InChIKeySTEAXJZATRKSLP-UHFFFAOYSA-N
MW427.40 g/mol
LogP2.99
Rot. Bonds2

About acetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide

acetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide (PubChem CID 162315871) has the molecular formula C15H18F5N5O2S and a molecular weight of 427.40 g/mol. Its IUPAC name is acetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Nameacetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
PubChem CID162315871
Molecular FormulaC15H18F5N5O2S
Molecular Weight427.40 g/mol
Exact Mass427.11
IUPAC Nameacetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
SMILESCC(=O)O.NC(=N/C(N)=N/c1ccc(SC(F)(F)F)cc1)N1CCC(F)(F)C1
InChIInChI=1S/C13H14F5N5S.C2H4O2/c14-12(15)5-6-23(7-12)11(20)22-10(19)21-8-1-3-9(4-2-8)24-13(16,17)18;1-2(3)4/h1-4H,5-7H2,(H4,19,20,21,22);1H3,(H,3,4)
InChIKeySTEAXJZATRKSLP-UHFFFAOYSA-N
XLogP2.99
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 acetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The IUPAC name of acetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide (CID 162315871) is acetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for acetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for acetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide is CC(=O)O.NC(=N/C(N)=N/c1ccc(SC(F)(F)F)cc1)N1CCC(F)(F)C1.
What is the InChIKey of acetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The InChIKey is STEAXJZATRKSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5N5S.C2H4O2/c14-12(15)5-6-23(7-12)11(20)22-10(19)21-8-1-3-9(4-2-8)24-13(16,17)18;1-2(3)4/h1-4H,5-7H2,(H4,19,20,21,22);1H3,(H,3,4).
What are the key properties of acetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
acetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide has a molecular weight of 427.40 g/mol, XLogP of 2.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 162315871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).