[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate

C18H17F7O3 — CID 175504935

IUPAC[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate
SMILESCOCc1c(F)c(F)c(COC(=O)C2C(C=C(F)C(F)F)C2(C)C)c(F)c1F
InChIInChI=1S/C18H17F7O3/c1-18(2)9(4-10(19)16(24)25)11(18)17(26)28-6-8-14(22)12(20)7(5-27-3)13(21)15(8)23/h4,9,11,16H,5-6H2,1-3H3
InChIKeyANYIBKMFPARMRF-UHFFFAOYSA-N
MW414.32 g/mol
LogP4.82
Rot. Bonds7

About [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate

[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 175504935) has the molecular formula C18H17F7O3 and a molecular weight of 414.32 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID175504935
Molecular FormulaC18H17F7O3
Molecular Weight414.32 g/mol
Exact Mass414.11
IUPAC Name[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate
SMILESCOCc1c(F)c(F)c(COC(=O)C2C(C=C(F)C(F)F)C2(C)C)c(F)c1F
InChIInChI=1S/C18H17F7O3/c1-18(2)9(4-10(19)16(24)25)11(18)17(26)28-6-8-14(22)12(20)7(5-27-3)13(21)15(8)23/h4,9,11,16H,5-6H2,1-3H3
InChIKeyANYIBKMFPARMRF-UHFFFAOYSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 54.82
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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Related Compounds

[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 15515195
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 3-(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173167742
(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15510035
cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 53466752
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate
CID 141247458
trans-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139924676
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 15515189
cis-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1S,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 150247491
cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
CID 23730914
(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 2,2-dimethyl-3-(2-methyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate
CID 74019562
[2,3,5-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 146548646
trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54304763

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate (CID 175504935) is [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate is COCc1c(F)c(F)c(COC(=O)C2C(C=C(F)C(F)F)C2(C)C)c(F)c1F.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is ANYIBKMFPARMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F7O3/c1-18(2)9(4-10(19)16(24)25)11(18)17(26)28-6-8-14(22)12(20)7(5-27-3)13(21)15(8)23/h4,9,11,16H,5-6H2,1-3H3.
What are the key properties of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate?
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 414.32 g/mol, XLogP of 4.82, 7 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-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 175504935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).