2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane

C17H23F3O2 — CID 83921243

IUPAC2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane
SMILESCCOc1ccc(C(F)(F)F)cc1C(CC)CC1OC1CC
InChIInChI=1S/C17H23F3O2/c1-4-11(9-16-14(5-2)22-16)13-10-12(17(18,19)20)7-8-15(13)21-6-3/h7-8,10-11,14,16H,4-6,9H2,1-3H3
InChIKeyLPLWJYYSJIQCSC-UHFFFAOYSA-N
MW316.36 g/mol
LogP5.17
Rot. Bonds7

About 2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane

2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane (PubChem CID 83921243) has the molecular formula C17H23F3O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane
PubChem CID83921243
Molecular FormulaC17H23F3O2
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Name2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane
SMILESCCOc1ccc(C(F)(F)F)cc1C(CC)CC1OC1CC
InChIInChI=1S/C17H23F3O2/c1-4-11(9-16-14(5-2)22-16)13-10-12(17(18,19)20)7-8-15(13)21-6-3/h7-8,10-11,14,16H,4-6,9H2,1-3H3
InChIKeyLPLWJYYSJIQCSC-UHFFFAOYSA-N
XLogP5.17
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.36
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane
CID 83933316
4-[2-ethoxy-5-(trifluoromethyl)phenyl]hexan-1-amine
CID 83921157
1-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-1-ol
CID 82262869
2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid
CID 83921148
2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane
CID 83936121
2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane
CID 83943363
1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene
CID 83921221
1-ethoxy-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 170999647
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840
2-ethoxy-1-methylsulfanyl-4-(trifluoromethyl)benzene
CID 164892008
2-amino-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol
CID 83921180
2-amino-5-[2-ethoxy-5-(trifluoromethyl)phenyl]hexan-3-ol
CID 83921250

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane?
The IUPAC name of 2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane (CID 83921243) is 2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane.
What is the SMILES notation for 2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane?
The canonical SMILES for 2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane is CCOc1ccc(C(F)(F)F)cc1C(CC)CC1OC1CC.
What is the InChIKey of 2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane?
The InChIKey is LPLWJYYSJIQCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O2/c1-4-11(9-16-14(5-2)22-16)13-10-12(17(18,19)20)7-8-15(13)21-6-3/h7-8,10-11,14,16H,4-6,9H2,1-3H3.
What are the key properties of 2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane?
2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane has a molecular weight of 316.36 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane is sourced from PubChem (CID 83921243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).