N-ethyl-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N-iodobutan-1-amine

C12H19FIN — CID 134365587

IUPACN-ethyl-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N-iodobutan-1-amine
SMILESCCN(I)CCC(C)C1C=CC(F)=CC1
InChIInChI=1S/C12H19FIN/c1-3-15(14)9-8-10(2)11-4-6-12(13)7-5-11/h4,6-7,10-11H,3,5,8-9H2,1-2H3
InChIKeyQJEFOWFFHMRMGM-UHFFFAOYSA-N
MW323.19 g/mol
LogP4.11
Rot. Bonds5

About N-ethyl-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N-iodobutan-1-amine

N-ethyl-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N-iodobutan-1-amine (PubChem CID 134365587) has the molecular formula C12H19FIN and a molecular weight of 323.19 g/mol. Its IUPAC name is N-ethyl-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N-iodobutan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N-iodobutan-1-amine
PubChem CID134365587
Molecular FormulaC12H19FIN
Molecular Weight323.19 g/mol
Exact Mass323.05
IUPAC NameN-ethyl-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N-iodobutan-1-amine
SMILESCCN(I)CCC(C)C1C=CC(F)=CC1
InChIInChI=1S/C12H19FIN/c1-3-15(14)9-8-10(2)11-4-6-12(13)7-5-11/h4,6-7,10-11H,3,5,8-9H2,1-2H3
InChIKeyQJEFOWFFHMRMGM-UHFFFAOYSA-N
XLogP4.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N-iodobutan-1-amine?
The IUPAC name of N-ethyl-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N-iodobutan-1-amine (CID 134365587) is N-ethyl-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N-iodobutan-1-amine.
What is the SMILES notation for N-ethyl-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N-iodobutan-1-amine?
The canonical SMILES for N-ethyl-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N-iodobutan-1-amine is CCN(I)CCC(C)C1C=CC(F)=CC1.
What is the InChIKey of N-ethyl-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N-iodobutan-1-amine?
The InChIKey is QJEFOWFFHMRMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FIN/c1-3-15(14)9-8-10(2)11-4-6-12(13)7-5-11/h4,6-7,10-11H,3,5,8-9H2,1-2H3.
What are the key properties of N-ethyl-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N-iodobutan-1-amine?
N-ethyl-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N-iodobutan-1-amine has a molecular weight of 323.19 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N-iodobutan-1-amine is sourced from PubChem (CID 134365587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).