methyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate

C14H12F3NO3 — CID 115467560

IUPACmethyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate
SMILESCOC(=O)C(Oc1ccc(C#N)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C14H12F3NO3/c1-20-13(19)12(9-3-4-9)21-11-5-2-8(7-18)6-10(11)14(15,16)17/h2,5-6,9,12H,3-4H2,1H3
InChIKeyHWMOTCJUAKFBER-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.91
Rot. Bonds4

About methyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate

methyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate (PubChem CID 115467560) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is methyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate.

Molecular Properties

Compound Namemethyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate
PubChem CID115467560
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Namemethyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate
SMILESCOC(=O)C(Oc1ccc(C#N)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C14H12F3NO3/c1-20-13(19)12(9-3-4-9)21-11-5-2-8(7-18)6-10(11)14(15,16)17/h2,5-6,9,12H,3-4H2,1H3
InChIKeyHWMOTCJUAKFBER-UHFFFAOYSA-N
XLogP2.91
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate?
The IUPAC name of methyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate (CID 115467560) is methyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate.
What is the SMILES notation for methyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate?
The canonical SMILES for methyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate is COC(=O)C(Oc1ccc(C#N)cc1C(F)(F)F)C1CC1.
What is the InChIKey of methyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate?
The InChIKey is HWMOTCJUAKFBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-20-13(19)12(9-3-4-9)21-11-5-2-8(7-18)6-10(11)14(15,16)17/h2,5-6,9,12H,3-4H2,1H3.
What are the key properties of methyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate?
methyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate has a molecular weight of 299.25 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate is sourced from PubChem (CID 115467560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).