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

C19H17F7O3 — CID 56598103

IUPAC[2,3,5,6-tetrafluoro-4-(2-oxopropyl)phenyl]methyl (1S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
SMILESCC(=O)Cc1c(F)c(F)c(COC(=O)[C@H]2C(/C=C/C(F)(F)F)C2(C)C)c(F)c1F
InChIInChI=1S/C19H17F7O3/c1-8(27)6-9-13(20)15(22)10(16(23)14(9)21)7-29-17(28)12-11(18(12,2)3)4-5-19(24,25)26/h4-5,11-12H,6-7H2,1-3H3/b5-4+/t11?,12-/m1/s1
InChIKeyRIXFQPLQBBLVST-XQCSSWMESA-N
MW426.33 g/mol
LogP4.81
Rot. Bonds6

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

[2,3,5,6-tetrafluoro-4-(2-oxopropyl)phenyl]methyl (1S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 56598103) has the molecular formula C19H17F7O3 and a molecular weight of 426.33 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(2-oxopropyl)phenyl]methyl (1S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(2-oxopropyl)phenyl]methyl (1S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID56598103
Molecular FormulaC19H17F7O3
Molecular Weight426.33 g/mol
Exact Mass426.11
IUPAC Name[2,3,5,6-tetrafluoro-4-(2-oxopropyl)phenyl]methyl (1S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
SMILESCC(=O)Cc1c(F)c(F)c(COC(=O)[C@H]2C(/C=C/C(F)(F)F)C2(C)C)c(F)c1F
InChIInChI=1S/C19H17F7O3/c1-8(27)6-9-13(20)15(22)10(16(23)14(9)21)7-29-17(28)12-11(18(12,2)3)4-5-19(24,25)26/h4-5,11-12H,6-7H2,1-3H3/b5-4+/t11?,12-/m1/s1
InChIKeyRIXFQPLQBBLVST-XQCSSWMESA-N
XLogP4.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(2-oxopropyl)phenyl]methyl (1S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(2-oxopropyl)phenyl]methyl (1S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate (CID 56598103) is [2,3,5,6-tetrafluoro-4-(2-oxopropyl)phenyl]methyl (1S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(2-oxopropyl)phenyl]methyl (1S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(2-oxopropyl)phenyl]methyl (1S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate is CC(=O)Cc1c(F)c(F)c(COC(=O)[C@H]2C(/C=C/C(F)(F)F)C2(C)C)c(F)c1F.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(2-oxopropyl)phenyl]methyl (1S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is RIXFQPLQBBLVST-XQCSSWMESA-N. The full InChI is InChI=1S/C19H17F7O3/c1-8(27)6-9-13(20)15(22)10(16(23)14(9)21)7-29-17(28)12-11(18(12,2)3)4-5-19(24,25)26/h4-5,11-12H,6-7H2,1-3H3/b5-4+/t11?,12-/m1/s1.
What are the key properties of [2,3,5,6-tetrafluoro-4-(2-oxopropyl)phenyl]methyl (1S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
[2,3,5,6-tetrafluoro-4-(2-oxopropyl)phenyl]methyl (1S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 426.33 g/mol, XLogP of 4.81, 6 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-(2-oxopropyl)phenyl]methyl (1S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 56598103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).