N-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine

C12H19FINO2 — CID 130243306

IUPACN-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine
SMILESCC1CC=C(OCCNCCOCI)C=C1F
InChIInChI=1S/C12H19FINO2/c1-10-2-3-11(8-12(10)13)17-7-5-15-4-6-16-9-14/h3,8,10,15H,2,4-7,9H2,1H3
InChIKeyOVCIXUXMCPCXJL-UHFFFAOYSA-N
MW355.19 g/mol
LogP2.78
Rot. Bonds8

About N-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine

N-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine (PubChem CID 130243306) has the molecular formula C12H19FINO2 and a molecular weight of 355.19 g/mol. Its IUPAC name is N-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine.

Molecular Properties

Compound NameN-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine
PubChem CID130243306
Molecular FormulaC12H19FINO2
Molecular Weight355.19 g/mol
Exact Mass355.04
IUPAC NameN-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine
SMILESCC1CC=C(OCCNCCOCI)C=C1F
InChIInChI=1S/C12H19FINO2/c1-10-2-3-11(8-12(10)13)17-7-5-15-4-6-16-9-14/h3,8,10,15H,2,4-7,9H2,1H3
InChIKeyOVCIXUXMCPCXJL-UHFFFAOYSA-N
XLogP2.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine?
The IUPAC name of N-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine (CID 130243306) is N-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine.
What is the SMILES notation for N-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine?
The canonical SMILES for N-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine is CC1CC=C(OCCNCCOCI)C=C1F.
What is the InChIKey of N-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine?
The InChIKey is OVCIXUXMCPCXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FINO2/c1-10-2-3-11(8-12(10)13)17-7-5-15-4-6-16-9-14/h3,8,10,15H,2,4-7,9H2,1H3.
What are the key properties of N-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine?
N-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine has a molecular weight of 355.19 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine is sourced from PubChem (CID 130243306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).