N'-[N'-[2-(4-bromophenyl)ethyl]carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide

C14H18BrF2N5 — CID 122656917

IUPACN'-[N'-[2-(4-bromophenyl)ethyl]carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide
SMILESNC(=N\CCc1ccc(Br)cc1)/N=C(\N)N1CCC(F)(F)C1
InChIInChI=1S/C14H18BrF2N5/c15-11-3-1-10(2-4-11)5-7-20-12(18)21-13(19)22-8-6-14(16,17)9-22/h1-4H,5-9H2,(H4,18,19,20,21)
InChIKeyRBEQHDKSKSASLD-UHFFFAOYSA-N
MW374.23 g/mol
LogP1.96
Rot. Bonds3

About N'-[N'-[2-(4-bromophenyl)ethyl]carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide

N'-[N'-[2-(4-bromophenyl)ethyl]carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide (PubChem CID 122656917) has the molecular formula C14H18BrF2N5 and a molecular weight of 374.23 g/mol. Its IUPAC name is N'-[N'-[2-(4-bromophenyl)ethyl]carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-[2-(4-bromophenyl)ethyl]carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide
PubChem CID122656917
Molecular FormulaC14H18BrF2N5
Molecular Weight374.23 g/mol
Exact Mass373.07
IUPAC NameN'-[N'-[2-(4-bromophenyl)ethyl]carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide
SMILESNC(=N\CCc1ccc(Br)cc1)/N=C(\N)N1CCC(F)(F)C1
InChIInChI=1S/C14H18BrF2N5/c15-11-3-1-10(2-4-11)5-7-20-12(18)21-13(19)22-8-6-14(16,17)9-22/h1-4H,5-9H2,(H4,18,19,20,21)
InChIKeyRBEQHDKSKSASLD-UHFFFAOYSA-N
XLogP1.96
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 51.96
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'}

Analyze N'-[N'-[2-(4-bromophenyl)ethyl]carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[2-(4-bromophenyl)ethyl]carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide?
The IUPAC name of N'-[N'-[2-(4-bromophenyl)ethyl]carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide (CID 122656917) is N'-[N'-[2-(4-bromophenyl)ethyl]carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[N'-[2-(4-bromophenyl)ethyl]carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[N'-[2-(4-bromophenyl)ethyl]carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide is NC(=N\CCc1ccc(Br)cc1)/N=C(\N)N1CCC(F)(F)C1.
What is the InChIKey of N'-[N'-[2-(4-bromophenyl)ethyl]carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide?
The InChIKey is RBEQHDKSKSASLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2N5/c15-11-3-1-10(2-4-11)5-7-20-12(18)21-13(19)22-8-6-14(16,17)9-22/h1-4H,5-9H2,(H4,18,19,20,21).
What are the key properties of N'-[N'-[2-(4-bromophenyl)ethyl]carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide?
N'-[N'-[2-(4-bromophenyl)ethyl]carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide has a molecular weight of 374.23 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[2-(4-bromophenyl)ethyl]carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide is sourced from PubChem (CID 122656917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).