N-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide

C13H23F4N5 — CID 176531045

IUPACN-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide
SMILES[H]/N=C(\N/C(N)=N/CCC(F)(F)CCC)N1CCC(F)(F)CC1
InChIInChI=1S/C13H23F4N5/c1-2-3-12(14,15)4-7-20-10(18)21-11(19)22-8-5-13(16,17)6-9-22/h2-9H2,1H3,(H4,18,19,20,21)
InChIKeyKFEMZBXRLLYBRE-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.38
Rot. Bonds5

About N-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide

N-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide (PubChem CID 176531045) has the molecular formula C13H23F4N5 and a molecular weight of 325.35 g/mol. Its IUPAC name is N-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide
PubChem CID176531045
Molecular FormulaC13H23F4N5
Molecular Weight325.35 g/mol
Exact Mass325.19
IUPAC NameN-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide
SMILES[H]/N=C(\N/C(N)=N/CCC(F)(F)CCC)N1CCC(F)(F)CC1
InChIInChI=1S/C13H23F4N5/c1-2-3-12(14,15)4-7-20-10(18)21-11(19)22-8-5-13(16,17)6-9-22/h2-9H2,1H3,(H4,18,19,20,21)
InChIKeyKFEMZBXRLLYBRE-UHFFFAOYSA-N
XLogP2.38
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide?
The IUPAC name of N-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide (CID 176531045) is N-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide.
What is the SMILES notation for N-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide?
The canonical SMILES for N-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide is [H]/N=C(\N/C(N)=N/CCC(F)(F)CCC)N1CCC(F)(F)CC1.
What is the InChIKey of N-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide?
The InChIKey is KFEMZBXRLLYBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F4N5/c1-2-3-12(14,15)4-7-20-10(18)21-11(19)22-8-5-13(16,17)6-9-22/h2-9H2,1H3,(H4,18,19,20,21).
What are the key properties of N-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide?
N-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide has a molecular weight of 325.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide is sourced from PubChem (CID 176531045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).