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

C15H22F3NO2 — CID 146907575

IUPAC2-[5-[2-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethyl]oxolan-2-yl]ethanamine
SMILESNCCC1CCC(CCC2=CC=C(OC(F)(F)F)CC2)O1
InChIInChI=1S/C15H22F3NO2/c16-15(17,18)21-14-5-2-11(3-6-14)1-4-12-7-8-13(20-12)9-10-19/h2,5,12-13H,1,3-4,6-10,19H2
InChIKeyAAQWDMUJMCTKCB-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.80
Rot. Bonds6

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

2-[5-[2-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethyl]oxolan-2-yl]ethanamine (PubChem CID 146907575) has the molecular formula C15H22F3NO2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-[5-[2-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethyl]oxolan-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[2-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethyl]oxolan-2-yl]ethanamine
PubChem CID146907575
Molecular FormulaC15H22F3NO2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC Name2-[5-[2-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethyl]oxolan-2-yl]ethanamine
SMILESNCCC1CCC(CCC2=CC=C(OC(F)(F)F)CC2)O1
InChIInChI=1S/C15H22F3NO2/c16-15(17,18)21-14-5-2-11(3-6-14)1-4-12-7-8-13(20-12)9-10-19/h2,5,12-13H,1,3-4,6-10,19H2
InChIKeyAAQWDMUJMCTKCB-UHFFFAOYSA-N
XLogP3.80
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethyl]oxolan-2-yl]ethanamine?
The IUPAC name of 2-[5-[2-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethyl]oxolan-2-yl]ethanamine (CID 146907575) is 2-[5-[2-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethyl]oxolan-2-yl]ethanamine.
What is the SMILES notation for 2-[5-[2-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethyl]oxolan-2-yl]ethanamine?
The canonical SMILES for 2-[5-[2-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethyl]oxolan-2-yl]ethanamine is NCCC1CCC(CCC2=CC=C(OC(F)(F)F)CC2)O1.
What is the InChIKey of 2-[5-[2-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethyl]oxolan-2-yl]ethanamine?
The InChIKey is AAQWDMUJMCTKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO2/c16-15(17,18)21-14-5-2-11(3-6-14)1-4-12-7-8-13(20-12)9-10-19/h2,5,12-13H,1,3-4,6-10,19H2.
What are the key properties of 2-[5-[2-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethyl]oxolan-2-yl]ethanamine?
2-[5-[2-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethyl]oxolan-2-yl]ethanamine has a molecular weight of 305.34 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethyl]oxolan-2-yl]ethanamine is sourced from PubChem (CID 146907575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).