(E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid

C16H17F3O3 — CID 59680952

IUPAC(E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid
SMILESCCO/C(=C/C1(c2ccccc2C(F)(F)F)CCC1)C(=O)O
InChIInChI=1S/C16H17F3O3/c1-2-22-13(14(20)21)10-15(8-5-9-15)11-6-3-4-7-12(11)16(17,18)19/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,20,21)/b13-10+
InChIKeyVZVPDZRSECARLO-JLHYYAGUSA-N
MW314.30 g/mol
LogP4.13
Rot. Bonds5

About (E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid

(E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid (PubChem CID 59680952) has the molecular formula C16H17F3O3 and a molecular weight of 314.30 g/mol. Its IUPAC name is (E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid
PubChem CID59680952
Molecular FormulaC16H17F3O3
Molecular Weight314.30 g/mol
Exact Mass314.11
IUPAC Name(E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid
SMILESCCO/C(=C/C1(c2ccccc2C(F)(F)F)CCC1)C(=O)O
InChIInChI=1S/C16H17F3O3/c1-2-22-13(14(20)21)10-15(8-5-9-15)11-6-3-4-7-12(11)16(17,18)19/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,20,21)/b13-10+
InChIKeyVZVPDZRSECARLO-JLHYYAGUSA-N
XLogP4.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-ethoxycyclopentyl)-[2-(trifluoromethyl)phenyl]methanone
CID 116747862
1-[2-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 83412138
ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 114486741
ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate
CID 57381971
ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
CID 53434762
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid
CID 103974790
ethyl 2-(ethylamino)-2-[2-(trifluoromethyl)phenyl]propanoate
CID 60786030
tert-butyl formate;4-[2-(trifluoromethyl)phenyl]piperidin-4-ol
CID 174526882
ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate
CID 62394555
2-ethyl-1-[2-(trifluoromethyl)phenyl]cyclopentan-1-ol
CID 113483854
ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171248576

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid?
The IUPAC name of (E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid (CID 59680952) is (E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid is CCO/C(=C/C1(c2ccccc2C(F)(F)F)CCC1)C(=O)O.
What is the InChIKey of (E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid?
The InChIKey is VZVPDZRSECARLO-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H17F3O3/c1-2-22-13(14(20)21)10-15(8-5-9-15)11-6-3-4-7-12(11)16(17,18)19/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,20,21)/b13-10+.
What are the key properties of (E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid?
(E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid has a molecular weight of 314.30 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethoxy-3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]prop-2-enoic acid is sourced from PubChem (CID 59680952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).