3-[2-[3-methoxy-4-(trifluoromethyl)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C16H17F3O3 — CID 57009702

IUPAC3-[2-[3-methoxy-4-(trifluoromethyl)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1cc(C=CC2C(C(=O)O)C2(C)C)ccc1C(F)(F)F
InChIInChI=1S/C16H17F3O3/c1-15(2)11(13(15)14(20)21)7-5-9-4-6-10(16(17,18)19)12(8-9)22-3/h4-8,11,13H,1-3H3,(H,20,21)
InChIKeyIDEUBDMKSPKTHS-UHFFFAOYSA-N
MW314.30 g/mol
LogP4.08
Rot. Bonds4

About 3-[2-[3-methoxy-4-(trifluoromethyl)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[2-[3-methoxy-4-(trifluoromethyl)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 57009702) has the molecular formula C16H17F3O3 and a molecular weight of 314.30 g/mol. Its IUPAC name is 3-[2-[3-methoxy-4-(trifluoromethyl)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[3-methoxy-4-(trifluoromethyl)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID57009702
Molecular FormulaC16H17F3O3
Molecular Weight314.30 g/mol
Exact Mass314.11
IUPAC Name3-[2-[3-methoxy-4-(trifluoromethyl)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1cc(C=CC2C(C(=O)O)C2(C)C)ccc1C(F)(F)F
InChIInChI=1S/C16H17F3O3/c1-15(2)11(13(15)14(20)21)7-5-9-4-6-10(16(17,18)19)12(8-9)22-3/h4-8,11,13H,1-3H3,(H,20,21)
InChIKeyIDEUBDMKSPKTHS-UHFFFAOYSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-methoxy-4-(trifluoromethyl)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[2-[3-methoxy-4-(trifluoromethyl)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 57009702) is 3-[2-[3-methoxy-4-(trifluoromethyl)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[3-methoxy-4-(trifluoromethyl)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[2-[3-methoxy-4-(trifluoromethyl)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COc1cc(C=CC2C(C(=O)O)C2(C)C)ccc1C(F)(F)F.
What is the InChIKey of 3-[2-[3-methoxy-4-(trifluoromethyl)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is IDEUBDMKSPKTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O3/c1-15(2)11(13(15)14(20)21)7-5-9-4-6-10(16(17,18)19)12(8-9)22-3/h4-8,11,13H,1-3H3,(H,20,21).
What are the key properties of 3-[2-[3-methoxy-4-(trifluoromethyl)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[2-[3-methoxy-4-(trifluoromethyl)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 314.30 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-methoxy-4-(trifluoromethyl)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 57009702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).