3,3-difluoro-N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide

C14H16F5N5 — CID 122662852

IUPAC3,3-difluoro-N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
SMILESNC(=N\Cc1cccc(C(F)(F)F)c1)/N=C(\N)N1CCC(F)(F)C1
InChIInChI=1S/C14H16F5N5/c15-13(16)4-5-24(8-13)12(21)23-11(20)22-7-9-2-1-3-10(6-9)14(17,18)19/h1-3,6H,4-5,7-8H2,(H4,20,21,22,23)
InChIKeyJSBYFZOIAUMUPQ-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.18
Rot. Bonds2

About 3,3-difluoro-N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide

3,3-difluoro-N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide (PubChem CID 122662852) has the molecular formula C14H16F5N5 and a molecular weight of 349.31 g/mol. Its IUPAC name is 3,3-difluoro-N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3,3-difluoro-N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
PubChem CID122662852
Molecular FormulaC14H16F5N5
Molecular Weight349.31 g/mol
Exact Mass349.13
IUPAC Name3,3-difluoro-N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
SMILESNC(=N\Cc1cccc(C(F)(F)F)c1)/N=C(\N)N1CCC(F)(F)C1
InChIInChI=1S/C14H16F5N5/c15-13(16)4-5-24(8-13)12(21)23-11(20)22-7-9-2-1-3-10(6-9)14(17,18)19/h1-3,6H,4-5,7-8H2,(H4,20,21,22,23)
InChIKeyJSBYFZOIAUMUPQ-UHFFFAOYSA-N
XLogP2.18
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.18
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 3,3-difluoro-N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3,3-difluoro-N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide (CID 122662852) is 3,3-difluoro-N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3,3-difluoro-N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3,3-difluoro-N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide is NC(=N\Cc1cccc(C(F)(F)F)c1)/N=C(\N)N1CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The InChIKey is JSBYFZOIAUMUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F5N5/c15-13(16)4-5-24(8-13)12(21)23-11(20)22-7-9-2-1-3-10(6-9)14(17,18)19/h1-3,6H,4-5,7-8H2,(H4,20,21,22,23).
What are the key properties of 3,3-difluoro-N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
3,3-difluoro-N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide has a molecular weight of 349.31 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 122662852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).