(2,3,5-trifluorophenyl)methyl 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate

C16H14F3NO2 — CID 175922059

IUPAC(2,3,5-trifluorophenyl)methyl 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(/C=C\C#N)C1C(=O)OCc1cc(F)cc(F)c1F
InChIInChI=1S/C16H14F3NO2/c1-16(2)11(4-3-5-20)13(16)15(21)22-8-9-6-10(17)7-12(18)14(9)19/h3-4,6-7,11,13H,8H2,1-2H3/b4-3-
InChIKeyXIWWPMYAUBDALL-ARJAWSKDSA-N
MW309.29 g/mol
LogP3.50
Rot. Bonds4

About (2,3,5-trifluorophenyl)methyl 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate

(2,3,5-trifluorophenyl)methyl 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 175922059) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is (2,3,5-trifluorophenyl)methyl 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,3,5-trifluorophenyl)methyl 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID175922059
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name(2,3,5-trifluorophenyl)methyl 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(/C=C\C#N)C1C(=O)OCc1cc(F)cc(F)c1F
InChIInChI=1S/C16H14F3NO2/c1-16(2)11(4-3-5-20)13(16)15(21)22-8-9-6-10(17)7-12(18)14(9)19/h3-4,6-7,11,13H,8H2,1-2H3/b4-3-
InChIKeyXIWWPMYAUBDALL-ARJAWSKDSA-N
XLogP3.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,5-trifluorophenyl)methyl 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,3,5-trifluorophenyl)methyl 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 175922059) is (2,3,5-trifluorophenyl)methyl 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,3,5-trifluorophenyl)methyl 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,3,5-trifluorophenyl)methyl 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(/C=C\C#N)C1C(=O)OCc1cc(F)cc(F)c1F.
What is the InChIKey of (2,3,5-trifluorophenyl)methyl 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is XIWWPMYAUBDALL-ARJAWSKDSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-16(2)11(4-3-5-20)13(16)15(21)22-8-9-6-10(17)7-12(18)14(9)19/h3-4,6-7,11,13H,8H2,1-2H3/b4-3-.
What are the key properties of (2,3,5-trifluorophenyl)methyl 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
(2,3,5-trifluorophenyl)methyl 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 309.29 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5-trifluorophenyl)methyl 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 175922059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).