2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane

C13H15F3O2 — CID 83921462

IUPAC2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane
SMILESCOc1cc(C(F)(F)F)ccc1CCC1OC1C
InChIInChI=1S/C13H15F3O2/c1-8-11(18-8)6-4-9-3-5-10(13(14,15)16)7-12(9)17-2/h3,5,7-8,11H,4,6H2,1-2H3
InChIKeyNFUZOLPHLYBZGF-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.43
Rot. Bonds4

About 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane

2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane (PubChem CID 83921462) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane.

Molecular Properties

Compound Name2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane
PubChem CID83921462
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane
SMILESCOc1cc(C(F)(F)F)ccc1CCC1OC1C
InChIInChI=1S/C13H15F3O2/c1-8-11(18-8)6-4-9-3-5-10(13(14,15)16)7-12(9)17-2/h3,5,7-8,11H,4,6H2,1-2H3
InChIKeyNFUZOLPHLYBZGF-UHFFFAOYSA-N
XLogP3.43
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.43
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

1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene
CID 130220201
2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 83921421
5-[2-methoxy-4-(trifluoromethyl)phenyl]pentan-2-one
CID 83921366
O-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117315137
4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide
CID 83921419
2-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]methyl]phenol
CID 168972893
2-methoxy-1-[(Z)-2-methylpent-3-enyl]-4-(trifluoromethyl)benzene
CID 83921455
[2-methoxy-4-(trifluoromethyl)phenyl]phosphane
CID 151566843
2-ethyl-3-[1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-2-yl]oxirane
CID 83921126
N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 134817377
2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethanamine
CID 135380765
5-[2-methoxy-5-(trifluoromethyl)phenyl]pentan-2-one
CID 83921023

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane?
The IUPAC name of 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane (CID 83921462) is 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane.
What is the SMILES notation for 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane?
The canonical SMILES for 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane is COc1cc(C(F)(F)F)ccc1CCC1OC1C.
What is the InChIKey of 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane?
The InChIKey is NFUZOLPHLYBZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-8-11(18-8)6-4-9-3-5-10(13(14,15)16)7-12(9)17-2/h3,5,7-8,11H,4,6H2,1-2H3.
What are the key properties of 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane?
2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane has a molecular weight of 260.25 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane is sourced from PubChem (CID 83921462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).