[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate

C16H18F4O3 — CID 141247458

IUPAC[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate
SMILESCOCc1c(F)c(F)c(COC(=O)C2C(C)C2(C)C)c(F)c1F
InChIInChI=1S/C16H18F4O3/c1-7-10(16(7,2)3)15(21)23-6-9-13(19)11(17)8(5-22-4)12(18)14(9)20/h7,10H,5-6H2,1-4H3
InChIKeyIJPVPYVLIONLCH-UHFFFAOYSA-N
MW334.31 g/mol
LogP3.72
Rot. Bonds5

About [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate

[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate (PubChem CID 141247458) has the molecular formula C16H18F4O3 and a molecular weight of 334.31 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate
PubChem CID141247458
Molecular FormulaC16H18F4O3
Molecular Weight334.31 g/mol
Exact Mass334.12
IUPAC Name[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate
SMILESCOCc1c(F)c(F)c(COC(=O)C2C(C)C2(C)C)c(F)c1F
InChIInChI=1S/C16H18F4O3/c1-7-10(16(7,2)3)15(21)23-6-9-13(19)11(17)8(5-22-4)12(18)14(9)20/h7,10H,5-6H2,1-4H3
InChIKeyIJPVPYVLIONLCH-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate (CID 141247458) is [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate is COCc1c(F)c(F)c(COC(=O)C2C(C)C2(C)C)c(F)c1F.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate?
The InChIKey is IJPVPYVLIONLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4O3/c1-7-10(16(7,2)3)15(21)23-6-9-13(19)11(17)8(5-22-4)12(18)14(9)20/h7,10H,5-6H2,1-4H3.
What are the key properties of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate?
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate has a molecular weight of 334.31 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 141247458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).