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

C17H14F8O3 — CID 150247491

IUPACcis-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1S,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
SMILESCOc1c(F)c(F)c(COC(=O)[C@H]2[C@H](C=C(F)C(F)(F)F)C2(C)C)c(F)c1F
InChIInChI=1S/C17H14F8O3/c1-16(2)7(4-8(18)17(23,24)25)9(16)15(26)28-5-6-10(19)12(21)14(27-3)13(22)11(6)20/h4,7,9H,5H2,1-3H3/t7-,9+/m0/s1
InChIKeyFYVCZBOXTIRVSH-IONNQARKSA-N
MW418.28 g/mol
LogP4.98
Rot. Bonds5

About 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

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 (PubChem CID 150247491) has the molecular formula C17H14F8O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1S,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID150247491
Molecular FormulaC17H14F8O3
Molecular Weight418.28 g/mol
Exact Mass418.08
IUPAC Namecis-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1S,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
SMILESCOc1c(F)c(F)c(COC(=O)[C@H]2[C@H](C=C(F)C(F)(F)F)C2(C)C)c(F)c1F
InChIInChI=1S/C17H14F8O3/c1-16(2)7(4-8(18)17(23,24)25)9(16)15(26)28-5-6-10(19)12(21)14(27-3)13(22)11(6)20/h4,7,9H,5H2,1-3H3/t7-,9+/m0/s1
InChIKeyFYVCZBOXTIRVSH-IONNQARKSA-N
XLogP4.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.98
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(F)c(F)c(COC(=O)[C@H]2[C@H](C=C(F)C(F)(F)F)C2(C)C)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is FYVCZBOXTIRVSH-IONNQARKSA-N. The full InChI is InChI=1S/C17H14F8O3/c1-16(2)7(4-8(18)17(23,24)25)9(16)15(26)28-5-6-10(19)12(21)14(27-3)13(22)11(6)20/h4,7,9H,5H2,1-3H3/t7-,9+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 418.28 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150247491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).