[2-fluoro-5-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C18H14ClF9O3 — CID 88736103

IUPAC[2-fluoro-5-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)C(F)(F)C(F)(F)F)C1C(=O)OCc1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C18H14ClF9O3/c1-15(2)10(6-12(19)16(21,22)17(23,24)25)13(15)14(29)30-7-8-5-9(3-4-11(8)20)31-18(26,27)28/h3-6,10,13H,7H2,1-2H3
InChIKeyUZXAJGIAVPMEOJ-UHFFFAOYSA-N
MW484.74 g/mol
LogP6.36
Rot. Bonds6

About [2-fluoro-5-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

[2-fluoro-5-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88736103) has the molecular formula C18H14ClF9O3 and a molecular weight of 484.74 g/mol. Its IUPAC name is [2-fluoro-5-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-fluoro-5-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88736103
Molecular FormulaC18H14ClF9O3
Molecular Weight484.74 g/mol
Exact Mass484.05
IUPAC Name[2-fluoro-5-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)C(F)(F)C(F)(F)F)C1C(=O)OCc1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C18H14ClF9O3/c1-15(2)10(6-12(19)16(21,22)17(23,24)25)13(15)14(29)30-7-8-5-9(3-4-11(8)20)31-18(26,27)28/h3-6,10,13H,7H2,1-2H3
InChIKeyUZXAJGIAVPMEOJ-UHFFFAOYSA-N
XLogP6.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.74
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [2-fluoro-5-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 88736103) is [2-fluoro-5-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-fluoro-5-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [2-fluoro-5-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)C(F)(F)C(F)(F)F)C1C(=O)OCc1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of [2-fluoro-5-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is UZXAJGIAVPMEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF9O3/c1-15(2)10(6-12(19)16(21,22)17(23,24)25)13(15)14(29)30-7-8-5-9(3-4-11(8)20)31-18(26,27)28/h3-6,10,13H,7H2,1-2H3.
What are the key properties of [2-fluoro-5-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
[2-fluoro-5-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 484.74 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88736103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).