prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate

C13H13F3O3 — CID 71473221

IUPACprop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate
SMILESC=CCOC(=O)C(c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C13H13F3O3/c1-3-8-19-12(17)11(13(14,15)16)9-4-6-10(18-2)7-5-9/h3-7,11H,1,8H2,2H3
InChIKeyZIIDCTSQOUQVMT-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.07
Rot. Bonds5

About prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate

prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate (PubChem CID 71473221) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameprop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate
PubChem CID71473221
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Nameprop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate
SMILESC=CCOC(=O)C(c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C13H13F3O3/c1-3-8-19-12(17)11(13(14,15)16)9-4-6-10(18-2)7-5-9/h3-7,11H,1,8H2,2H3
InChIKeyZIIDCTSQOUQVMT-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
CID 125476618
3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylpropan-1-one
CID 54202264
(2R)-2-(4-methoxyphenyl)pent-4-enoic acid
CID 124577541
[4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate
CID 101439532
methyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate
CID 176895460
[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate
CID 10955082
methyl 3,3,3-trifluoro-2-naphthalen-2-ylpropanoate
CID 162623015
1-methoxy-4-[1-(4-methoxyphenyl)but-3-enyl]benzene
CID 10912530
5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate
CID 69143601
[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate
CID 12965724
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate?
The IUPAC name of prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate (CID 71473221) is prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate.
What is the SMILES notation for prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate?
The canonical SMILES for prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate is C=CCOC(=O)C(c1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate?
The InChIKey is ZIIDCTSQOUQVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-3-8-19-12(17)11(13(14,15)16)9-4-6-10(18-2)7-5-9/h3-7,11H,1,8H2,2H3.
What are the key properties of prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate?
prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate has a molecular weight of 274.24 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 71473221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).