N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide

C14H18F3N5 — CID 78093562

IUPACN'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
SMILESNC(=N/C(N)=N/Cc1ccc(C(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C14H18F3N5/c15-14(16,17)11-5-3-10(4-6-11)9-20-12(18)21-13(19)22-7-1-2-8-22/h3-6H,1-2,7-9H2,(H4,18,19,20,21)
InChIKeyFXTJDWVCINFMRW-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.93
Rot. Bonds2

About N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide

N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide (PubChem CID 78093562) has the molecular formula C14H18F3N5 and a molecular weight of 313.33 g/mol. Its IUPAC name is N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
PubChem CID78093562
Molecular FormulaC14H18F3N5
Molecular Weight313.33 g/mol
Exact Mass313.15
IUPAC NameN'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
SMILESNC(=N/C(N)=N/Cc1ccc(C(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C14H18F3N5/c15-14(16,17)11-5-3-10(4-6-11)9-20-12(18)21-13(19)22-7-1-2-8-22/h3-6H,1-2,7-9H2,(H4,18,19,20,21)
InChIKeyFXTJDWVCINFMRW-UHFFFAOYSA-N
XLogP1.93
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide (CID 78093562) is N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide is NC(=N/C(N)=N/Cc1ccc(C(F)(F)F)cc1)N1CCCC1.
What is the InChIKey of N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The InChIKey is FXTJDWVCINFMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5/c15-14(16,17)11-5-3-10(4-6-11)9-20-12(18)21-13(19)22-7-1-2-8-22/h3-6H,1-2,7-9H2,(H4,18,19,20,21).
What are the key properties of N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide has a molecular weight of 313.33 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 78093562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).