N'-[2-(4-cyanophenoxy)ethoxy]-3,4-difluorobenzenecarboximidamide

C16H13F2N3O2 — CID 60595341

IUPACN'-[2-(4-cyanophenoxy)ethoxy]-3,4-difluorobenzenecarboximidamide
SMILESN#Cc1ccc(OCCO/N=C(/N)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H13F2N3O2/c17-14-6-3-12(9-15(14)18)16(20)21-23-8-7-22-13-4-1-11(10-19)2-5-13/h1-6,9H,7-8H2,(H2,20,21)
InChIKeyXYNUIQFBWQNUPV-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.55
Rot. Bonds6

About N'-[2-(4-cyanophenoxy)ethoxy]-3,4-difluorobenzenecarboximidamide

N'-[2-(4-cyanophenoxy)ethoxy]-3,4-difluorobenzenecarboximidamide (PubChem CID 60595341) has the molecular formula C16H13F2N3O2 and a molecular weight of 317.30 g/mol. Its IUPAC name is N'-[2-(4-cyanophenoxy)ethoxy]-3,4-difluorobenzenecarboximidamide.

Molecular Properties

Compound NameN'-[2-(4-cyanophenoxy)ethoxy]-3,4-difluorobenzenecarboximidamide
PubChem CID60595341
Molecular FormulaC16H13F2N3O2
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC NameN'-[2-(4-cyanophenoxy)ethoxy]-3,4-difluorobenzenecarboximidamide
SMILESN#Cc1ccc(OCCO/N=C(/N)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H13F2N3O2/c17-14-6-3-12(9-15(14)18)16(20)21-23-8-7-22-13-4-1-11(10-19)2-5-13/h1-6,9H,7-8H2,(H2,20,21)
InChIKeyXYNUIQFBWQNUPV-UHFFFAOYSA-N
XLogP2.55
TPSA80.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-cyanophenoxy)ethoxy]-3,4-difluorobenzenecarboximidamide?
The IUPAC name of N'-[2-(4-cyanophenoxy)ethoxy]-3,4-difluorobenzenecarboximidamide (CID 60595341) is N'-[2-(4-cyanophenoxy)ethoxy]-3,4-difluorobenzenecarboximidamide.
What is the SMILES notation for N'-[2-(4-cyanophenoxy)ethoxy]-3,4-difluorobenzenecarboximidamide?
The canonical SMILES for N'-[2-(4-cyanophenoxy)ethoxy]-3,4-difluorobenzenecarboximidamide is N#Cc1ccc(OCCO/N=C(/N)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of N'-[2-(4-cyanophenoxy)ethoxy]-3,4-difluorobenzenecarboximidamide?
The InChIKey is XYNUIQFBWQNUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O2/c17-14-6-3-12(9-15(14)18)16(20)21-23-8-7-22-13-4-1-11(10-19)2-5-13/h1-6,9H,7-8H2,(H2,20,21).
What are the key properties of N'-[2-(4-cyanophenoxy)ethoxy]-3,4-difluorobenzenecarboximidamide?
N'-[2-(4-cyanophenoxy)ethoxy]-3,4-difluorobenzenecarboximidamide has a molecular weight of 317.30 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-cyanophenoxy)ethoxy]-3,4-difluorobenzenecarboximidamide is sourced from PubChem (CID 60595341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).