2-[5-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]oxolan-2-yl]ethanamine

C14H22FNO — CID 70326449

IUPAC2-[5-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]oxolan-2-yl]ethanamine
SMILESNCCC1CCC(CCC2=CC=C(F)CC2)O1
InChIInChI=1S/C14H22FNO/c15-12-4-1-11(2-5-12)3-6-13-7-8-14(17-13)9-10-16/h1,4,13-14H,2-3,5-10,16H2
InChIKeySPEMAUGBKYVZSQ-UHFFFAOYSA-N
MW239.33 g/mol
LogP3.24
Rot. Bonds5

About 2-[5-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]oxolan-2-yl]ethanamine

2-[5-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]oxolan-2-yl]ethanamine (PubChem CID 70326449) has the molecular formula C14H22FNO and a molecular weight of 239.33 g/mol. Its IUPAC name is 2-[5-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]oxolan-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]oxolan-2-yl]ethanamine
PubChem CID70326449
Molecular FormulaC14H22FNO
Molecular Weight239.33 g/mol
Exact Mass239.17
IUPAC Name2-[5-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]oxolan-2-yl]ethanamine
SMILESNCCC1CCC(CCC2=CC=C(F)CC2)O1
InChIInChI=1S/C14H22FNO/c15-12-4-1-11(2-5-12)3-6-13-7-8-14(17-13)9-10-16/h1,4,13-14H,2-3,5-10,16H2
InChIKeySPEMAUGBKYVZSQ-UHFFFAOYSA-N
XLogP3.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]oxolan-2-yl]ethanamine?
The IUPAC name of 2-[5-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]oxolan-2-yl]ethanamine (CID 70326449) is 2-[5-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]oxolan-2-yl]ethanamine.
What is the SMILES notation for 2-[5-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]oxolan-2-yl]ethanamine?
The canonical SMILES for 2-[5-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]oxolan-2-yl]ethanamine is NCCC1CCC(CCC2=CC=C(F)CC2)O1.
What is the InChIKey of 2-[5-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]oxolan-2-yl]ethanamine?
The InChIKey is SPEMAUGBKYVZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO/c15-12-4-1-11(2-5-12)3-6-13-7-8-14(17-13)9-10-16/h1,4,13-14H,2-3,5-10,16H2.
What are the key properties of 2-[5-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]oxolan-2-yl]ethanamine?
2-[5-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]oxolan-2-yl]ethanamine has a molecular weight of 239.33 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-fluorocyclohexa-1,3-dien-1-yl)ethyl]oxolan-2-yl]ethanamine is sourced from PubChem (CID 70326449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).