N'-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butyl]ethanimidamide

C13H21FN2 — CID 135141356

IUPACN'-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butyl]ethanimidamide
SMILESC/C(N)=N\CCCCC1=CCC(C)(F)C=C1
InChIInChI=1S/C13H21FN2/c1-11(15)16-10-4-3-5-12-6-8-13(2,14)9-7-12/h6-8H,3-5,9-10H2,1-2H3,(H2,15,16)
InChIKeyJUPSZHGRDZTYEP-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.15
Rot. Bonds5

About N'-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butyl]ethanimidamide

N'-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butyl]ethanimidamide (PubChem CID 135141356) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is N'-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butyl]ethanimidamide.

Molecular Properties

Compound NameN'-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butyl]ethanimidamide
PubChem CID135141356
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC NameN'-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butyl]ethanimidamide
SMILESC/C(N)=N\CCCCC1=CCC(C)(F)C=C1
InChIInChI=1S/C13H21FN2/c1-11(15)16-10-4-3-5-12-6-8-13(2,14)9-7-12/h6-8H,3-5,9-10H2,1-2H3,(H2,15,16)
InChIKeyJUPSZHGRDZTYEP-UHFFFAOYSA-N
XLogP3.15
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butyl]ethanimidamide?
The IUPAC name of N'-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butyl]ethanimidamide (CID 135141356) is N'-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butyl]ethanimidamide.
What is the SMILES notation for N'-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butyl]ethanimidamide?
The canonical SMILES for N'-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butyl]ethanimidamide is C/C(N)=N\CCCCC1=CCC(C)(F)C=C1.
What is the InChIKey of N'-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butyl]ethanimidamide?
The InChIKey is JUPSZHGRDZTYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-11(15)16-10-4-3-5-12-6-8-13(2,14)9-7-12/h6-8H,3-5,9-10H2,1-2H3,(H2,15,16).
What are the key properties of N'-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butyl]ethanimidamide?
N'-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butyl]ethanimidamide has a molecular weight of 224.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butyl]ethanimidamide is sourced from PubChem (CID 135141356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).