N'-[2-(3,5-difluorophenyl)ethyl]butanimidamide

C12H16F2N2 — CID 63172943

IUPACN'-[2-(3,5-difluorophenyl)ethyl]butanimidamide
SMILESCCC/C(N)=N\CCc1cc(F)cc(F)c1
InChIInChI=1S/C12H16F2N2/c1-2-3-12(15)16-5-4-9-6-10(13)8-11(14)7-9/h6-8H,2-5H2,1H3,(H2,15,16)
InChIKeyDANYEBNBQRBBED-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.66
Rot. Bonds5

About N'-[2-(3,5-difluorophenyl)ethyl]butanimidamide

N'-[2-(3,5-difluorophenyl)ethyl]butanimidamide (PubChem CID 63172943) has the molecular formula C12H16F2N2 and a molecular weight of 226.27 g/mol. Its IUPAC name is N'-[2-(3,5-difluorophenyl)ethyl]butanimidamide.

Molecular Properties

Compound NameN'-[2-(3,5-difluorophenyl)ethyl]butanimidamide
PubChem CID63172943
Molecular FormulaC12H16F2N2
Molecular Weight226.27 g/mol
Exact Mass226.13
IUPAC NameN'-[2-(3,5-difluorophenyl)ethyl]butanimidamide
SMILESCCC/C(N)=N\CCc1cc(F)cc(F)c1
InChIInChI=1S/C12H16F2N2/c1-2-3-12(15)16-5-4-9-6-10(13)8-11(14)7-9/h6-8H,2-5H2,1H3,(H2,15,16)
InChIKeyDANYEBNBQRBBED-UHFFFAOYSA-N
XLogP2.66
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
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 N'-[2-(3,5-difluorophenyl)ethyl]butanimidamide?
The IUPAC name of N'-[2-(3,5-difluorophenyl)ethyl]butanimidamide (CID 63172943) is N'-[2-(3,5-difluorophenyl)ethyl]butanimidamide.
What is the SMILES notation for N'-[2-(3,5-difluorophenyl)ethyl]butanimidamide?
The canonical SMILES for N'-[2-(3,5-difluorophenyl)ethyl]butanimidamide is CCC/C(N)=N\CCc1cc(F)cc(F)c1.
What is the InChIKey of N'-[2-(3,5-difluorophenyl)ethyl]butanimidamide?
The InChIKey is DANYEBNBQRBBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2/c1-2-3-12(15)16-5-4-9-6-10(13)8-11(14)7-9/h6-8H,2-5H2,1H3,(H2,15,16).
What are the key properties of N'-[2-(3,5-difluorophenyl)ethyl]butanimidamide?
N'-[2-(3,5-difluorophenyl)ethyl]butanimidamide has a molecular weight of 226.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,5-difluorophenyl)ethyl]butanimidamide is sourced from PubChem (CID 63172943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).