N-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide

C12H17FN2 — CID 126762958

IUPACN-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide
SMILESC/N=C(\C)NC(C)C1=CC=C(F)C=CC1
InChIInChI=1S/C12H17FN2/c1-9(15-10(2)14-3)11-5-4-6-12(13)8-7-11/h4,6-9H,5H2,1-3H3,(H,14,15)
InChIKeyXTOJIHGOBGQBTA-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.75
Rot. Bonds2

About N-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide

N-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide (PubChem CID 126762958) has the molecular formula C12H17FN2 and a molecular weight of 208.28 g/mol. Its IUPAC name is N-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide.

Molecular Properties

Compound NameN-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide
PubChem CID126762958
Molecular FormulaC12H17FN2
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC NameN-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide
SMILESC/N=C(\C)NC(C)C1=CC=C(F)C=CC1
InChIInChI=1S/C12H17FN2/c1-9(15-10(2)14-3)11-5-4-6-12(13)8-7-11/h4,6-9H,5H2,1-3H3,(H,14,15)
InChIKeyXTOJIHGOBGQBTA-UHFFFAOYSA-N
XLogP2.75
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.75
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-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide?
The IUPAC name of N-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide (CID 126762958) is N-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide.
What is the SMILES notation for N-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide?
The canonical SMILES for N-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide is C/N=C(\C)NC(C)C1=CC=C(F)C=CC1.
What is the InChIKey of N-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide?
The InChIKey is XTOJIHGOBGQBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2/c1-9(15-10(2)14-3)11-5-4-6-12(13)8-7-11/h4,6-9H,5H2,1-3H3,(H,14,15).
What are the key properties of N-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide?
N-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide has a molecular weight of 208.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide is sourced from PubChem (CID 126762958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).