1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-2-methylaziridine

C11H16FN — CID 142990544

IUPAC1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-2-methylaziridine
SMILESCC1CN1C(C)C1=CCC(F)C=C1
InChIInChI=1S/C11H16FN/c1-8-7-13(8)9(2)10-3-5-11(12)6-4-10/h3-5,8-9,11H,6-7H2,1-2H3
InChIKeyYULSADNWZGHOSM-UHFFFAOYSA-N
MW181.25 g/mol
LogP2.30
Rot. Bonds2

About 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-2-methylaziridine

1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-2-methylaziridine (PubChem CID 142990544) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-2-methylaziridine.

Molecular Properties

Compound Name1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-2-methylaziridine
PubChem CID142990544
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-2-methylaziridine
SMILESCC1CN1C(C)C1=CCC(F)C=C1
InChIInChI=1S/C11H16FN/c1-8-7-13(8)9(2)10-3-5-11(12)6-4-10/h3-5,8-9,11H,6-7H2,1-2H3
InChIKeyYULSADNWZGHOSM-UHFFFAOYSA-N
XLogP2.30
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-2-methylaziridine?
The IUPAC name of 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-2-methylaziridine (CID 142990544) is 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-2-methylaziridine.
What is the SMILES notation for 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-2-methylaziridine?
The canonical SMILES for 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-2-methylaziridine is CC1CN1C(C)C1=CCC(F)C=C1.
What is the InChIKey of 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-2-methylaziridine?
The InChIKey is YULSADNWZGHOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN/c1-8-7-13(8)9(2)10-3-5-11(12)6-4-10/h3-5,8-9,11H,6-7H2,1-2H3.
What are the key properties of 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-2-methylaziridine?
1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-2-methylaziridine has a molecular weight of 181.25 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-2-methylaziridine is sourced from PubChem (CID 142990544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).