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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Related Compounds

4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467817
2-[4-cyano-2-(trifluoromethyl)phenoxy]-N,N-dimethylpropanamide
CID 115467877
2-[4-cyano-2-(trifluoromethyl)phenoxy]-N-cyclopropylacetamide
CID 115467773
4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile
CID 18446951
methyl 2-(3-chloro-2-cyanophenoxy)-2-cyclopropylacetate
CID 114322408
2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid
CID 115467547
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468237
4-(4-cyanophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467720
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
4-piperidin-4-yloxy-3-(trifluoromethyl)benzonitrile
CID 90751429
4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
CID 115468246

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).