4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide

C16H23F2N5 — CID 154494491

IUPAC4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide
SMILESCC(C)c1ccc(/N=C(\N)N=C(N)N2CCC(F)(F)CC2)cc1
InChIInChI=1S/C16H23F2N5/c1-11(2)12-3-5-13(6-4-12)21-14(19)22-15(20)23-9-7-16(17,18)8-10-23/h3-6,11H,7-10H2,1-2H3,(H4,19,20,21,22)
InChIKeyFIFHTLUJKJZSAO-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.80
Rot. Bonds2

About 4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide

4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide (PubChem CID 154494491) has the molecular formula C16H23F2N5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide
PubChem CID154494491
Molecular FormulaC16H23F2N5
Molecular Weight323.39 g/mol
Exact Mass323.19
IUPAC Name4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide
SMILESCC(C)c1ccc(/N=C(\N)N=C(N)N2CCC(F)(F)CC2)cc1
InChIInChI=1S/C16H23F2N5/c1-11(2)12-3-5-13(6-4-12)21-14(19)22-15(20)23-9-7-16(17,18)8-10-23/h3-6,11H,7-10H2,1-2H3,(H4,19,20,21,22)
InChIKeyFIFHTLUJKJZSAO-UHFFFAOYSA-N
XLogP2.80
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.80
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 4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide?
The IUPAC name of 4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide (CID 154494491) is 4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide?
The canonical SMILES for 4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide is CC(C)c1ccc(/N=C(\N)N=C(N)N2CCC(F)(F)CC2)cc1.
What is the InChIKey of 4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide?
The InChIKey is FIFHTLUJKJZSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N5/c1-11(2)12-3-5-13(6-4-12)21-14(19)22-15(20)23-9-7-16(17,18)8-10-23/h3-6,11H,7-10H2,1-2H3,(H4,19,20,21,22).
What are the key properties of 4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide?
4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide has a molecular weight of 323.39 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide is sourced from PubChem (CID 154494491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).