3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid

C14H15F3O4 — CID 76905204

IUPAC3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(OCCCOCC(F)(F)F)c1
InChIInChI=1S/C14H15F3O4/c15-14(16,17)10-20-7-2-8-21-12-4-1-3-11(9-12)5-6-13(18)19/h1,3-6,9H,2,7-8,10H2,(H,18,19)
InChIKeyINAFHDRPDGVRKG-UHFFFAOYSA-N
MW304.26 g/mol
LogP3.13
Rot. Bonds8

About 3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid

3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid (PubChem CID 76905204) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is 3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid
PubChem CID76905204
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(OCCCOCC(F)(F)F)c1
InChIInChI=1S/C14H15F3O4/c15-14(16,17)10-20-7-2-8-21-12-4-1-3-11(9-12)5-6-13(18)19/h1,3-6,9H,2,7-8,10H2,(H,18,19)
InChIKeyINAFHDRPDGVRKG-UHFFFAOYSA-N
XLogP3.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
CID 173454155
(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82787822
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566
(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 94233033
(E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid
CID 82958307
3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22683970

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid (CID 76905204) is 3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(OCCCOCC(F)(F)F)c1.
What is the InChIKey of 3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid?
The InChIKey is INAFHDRPDGVRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4/c15-14(16,17)10-20-7-2-8-21-12-4-1-3-11(9-12)5-6-13(18)19/h1,3-6,9H,2,7-8,10H2,(H,18,19).
What are the key properties of 3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid?
3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid has a molecular weight of 304.26 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76905204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).