2-N'-cyclohexyl-3,3-difluoropyrrolidine-1,2-dicarboximidamide

C12H21F2N5 — CID 153462998

IUPAC2-N'-cyclohexyl-3,3-difluoropyrrolidine-1,2-dicarboximidamide
SMILES[H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/C1CCCCC1
InChIInChI=1S/C12H21F2N5/c13-12(14)6-7-19(11(16)17)9(12)10(15)18-8-4-2-1-3-5-8/h8-9H,1-7H2,(H2,15,18)(H3,16,17)
InChIKeyQLBDNIABWFMJCO-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.28
Rot. Bonds2

About 2-N'-cyclohexyl-3,3-difluoropyrrolidine-1,2-dicarboximidamide

2-N'-cyclohexyl-3,3-difluoropyrrolidine-1,2-dicarboximidamide (PubChem CID 153462998) has the molecular formula C12H21F2N5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-N'-cyclohexyl-3,3-difluoropyrrolidine-1,2-dicarboximidamide.

Molecular Properties

Compound Name2-N'-cyclohexyl-3,3-difluoropyrrolidine-1,2-dicarboximidamide
PubChem CID153462998
Molecular FormulaC12H21F2N5
Molecular Weight273.33 g/mol
Exact Mass273.18
IUPAC Name2-N'-cyclohexyl-3,3-difluoropyrrolidine-1,2-dicarboximidamide
SMILES[H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/C1CCCCC1
InChIInChI=1S/C12H21F2N5/c13-12(14)6-7-19(11(16)17)9(12)10(15)18-8-4-2-1-3-5-8/h8-9H,1-7H2,(H2,15,18)(H3,16,17)
InChIKeyQLBDNIABWFMJCO-UHFFFAOYSA-N
XLogP1.28
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.28
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 2-N'-cyclohexyl-3,3-difluoropyrrolidine-1,2-dicarboximidamide?
The IUPAC name of 2-N'-cyclohexyl-3,3-difluoropyrrolidine-1,2-dicarboximidamide (CID 153462998) is 2-N'-cyclohexyl-3,3-difluoropyrrolidine-1,2-dicarboximidamide.
What is the SMILES notation for 2-N'-cyclohexyl-3,3-difluoropyrrolidine-1,2-dicarboximidamide?
The canonical SMILES for 2-N'-cyclohexyl-3,3-difluoropyrrolidine-1,2-dicarboximidamide is [H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/C1CCCCC1.
What is the InChIKey of 2-N'-cyclohexyl-3,3-difluoropyrrolidine-1,2-dicarboximidamide?
The InChIKey is QLBDNIABWFMJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N5/c13-12(14)6-7-19(11(16)17)9(12)10(15)18-8-4-2-1-3-5-8/h8-9H,1-7H2,(H2,15,18)(H3,16,17).
What are the key properties of 2-N'-cyclohexyl-3,3-difluoropyrrolidine-1,2-dicarboximidamide?
2-N'-cyclohexyl-3,3-difluoropyrrolidine-1,2-dicarboximidamide has a molecular weight of 273.33 g/mol, XLogP of 1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-cyclohexyl-3,3-difluoropyrrolidine-1,2-dicarboximidamide is sourced from PubChem (CID 153462998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).