[fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate

C16H16F4O2 — CID 69052219

IUPAC[fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
SMILESCC=CC1C(C(=O)OC(F)c2ccc(F)c(F)c2F)C1(C)C
InChIInChI=1S/C16H16F4O2/c1-4-5-9-11(16(9,2)3)15(21)22-14(20)8-6-7-10(17)13(19)12(8)18/h4-7,9,11,14H,1-3H3
InChIKeyZLNRWQCSJCASTH-UHFFFAOYSA-N
MW316.29 g/mol
LogP4.46
Rot. Bonds4

About [fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate

[fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate (PubChem CID 69052219) has the molecular formula C16H16F4O2 and a molecular weight of 316.29 g/mol. Its IUPAC name is [fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
PubChem CID69052219
Molecular FormulaC16H16F4O2
Molecular Weight316.29 g/mol
Exact Mass316.11
IUPAC Name[fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
SMILESCC=CC1C(C(=O)OC(F)c2ccc(F)c(F)c2F)C1(C)C
InChIInChI=1S/C16H16F4O2/c1-4-5-9-11(16(9,2)3)15(21)22-14(20)8-6-7-10(17)13(19)12(8)18/h4-7,9,11,14H,1-3H3
InChIKeyZLNRWQCSJCASTH-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate?
The IUPAC name of [fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate (CID 69052219) is [fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate.
What is the SMILES notation for [fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate?
The canonical SMILES for [fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate is CC=CC1C(C(=O)OC(F)c2ccc(F)c(F)c2F)C1(C)C.
What is the InChIKey of [fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate?
The InChIKey is ZLNRWQCSJCASTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4O2/c1-4-5-9-11(16(9,2)3)15(21)22-14(20)8-6-7-10(17)13(19)12(8)18/h4-7,9,11,14H,1-3H3.
What are the key properties of [fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate?
[fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate has a molecular weight of 316.29 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate is sourced from PubChem (CID 69052219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).