acetic acid;N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide

C15H20F3N5O3 — CID 154573779

IUPACacetic acid;N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
SMILESCC(=O)O.NC(=N\c1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1
InChIInChI=1S/C13H16F3N5O.C2H4O2/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21;1-2(3)4/h3-6H,1-2,7-8H2,(H4,17,18,19,20);1H3,(H,3,4)
InChIKeyAGFDCTOLSXWRDZ-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.03
Rot. Bonds2

About acetic acid;N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide

acetic acid;N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide (PubChem CID 154573779) has the molecular formula C15H20F3N5O3 and a molecular weight of 375.35 g/mol. Its IUPAC name is acetic acid;N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Nameacetic acid;N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
PubChem CID154573779
Molecular FormulaC15H20F3N5O3
Molecular Weight375.35 g/mol
Exact Mass375.15
IUPAC Nameacetic acid;N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
SMILESCC(=O)O.NC(=N\c1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1
InChIInChI=1S/C13H16F3N5O.C2H4O2/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21;1-2(3)4/h3-6H,1-2,7-8H2,(H4,17,18,19,20);1H3,(H,3,4)
InChIKeyAGFDCTOLSXWRDZ-UHFFFAOYSA-N
XLogP2.03
TPSA126.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.03
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;N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The IUPAC name of acetic acid;N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide (CID 154573779) is acetic acid;N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for acetic acid;N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for acetic acid;N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide is CC(=O)O.NC(=N\c1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1.
What is the InChIKey of acetic acid;N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The InChIKey is AGFDCTOLSXWRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O.C2H4O2/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21;1-2(3)4/h3-6H,1-2,7-8H2,(H4,17,18,19,20);1H3,(H,3,4).
What are the key properties of acetic acid;N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
acetic acid;N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide has a molecular weight of 375.35 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 154573779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).