methyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate

C17H17ClF4O3 — CID 54485889

IUPACmethyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(C=C(Cl)c2ccccc2OC(F)(F)C(F)F)C1(C)C
InChIInChI=1S/C17H17ClF4O3/c1-16(2)10(13(16)14(23)24-3)8-11(18)9-6-4-5-7-12(9)25-17(21,22)15(19)20/h4-8,10,13,15H,1-3H3
InChIKeyXSGRMGFIUSDYKL-UHFFFAOYSA-N
MW380.77 g/mol
LogP4.95
Rot. Bonds6

About methyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate

methyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54485889) has the molecular formula C17H17ClF4O3 and a molecular weight of 380.77 g/mol. Its IUPAC name is methyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54485889
Molecular FormulaC17H17ClF4O3
Molecular Weight380.77 g/mol
Exact Mass380.08
IUPAC Namemethyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(C=C(Cl)c2ccccc2OC(F)(F)C(F)F)C1(C)C
InChIInChI=1S/C17H17ClF4O3/c1-16(2)10(13(16)14(23)24-3)8-11(18)9-6-4-5-7-12(9)25-17(21,22)15(19)20/h4-8,10,13,15H,1-3H3
InChIKeyXSGRMGFIUSDYKL-UHFFFAOYSA-N
XLogP4.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.77
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

cis-methyl (1R,3S)-3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10932662
trans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 86739276
methyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23158586
(2-formylphenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 102428242
methyl 2,2-dimethyl-3-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate
CID 18624831
trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 12881554
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 70771171
[2-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-phenylmethanone
CID 19821213
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 157012131
[cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 88784729
trans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54394000

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 54485889) is methyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)C1C(C=C(Cl)c2ccccc2OC(F)(F)C(F)F)C1(C)C.
What is the InChIKey of methyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is XSGRMGFIUSDYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF4O3/c1-16(2)10(13(16)14(23)24-3)8-11(18)9-6-4-5-7-12(9)25-17(21,22)15(19)20/h4-8,10,13,15H,1-3H3.
What are the key properties of methyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
methyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 380.77 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54485889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).