3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid

C12H9F5O3 — CID 76990592

IUPAC3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F5O3/c13-10(14)6-20-9-3-1-7(2-4-11(18)19)5-8(9)12(15,16)17/h1-5,10H,6H2,(H,18,19)
InChIKeySBXUMKWVYLNUFM-UHFFFAOYSA-N
MW296.19 g/mol
LogP3.45
Rot. Bonds5

About 3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid

3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 76990592) has the molecular formula C12H9F5O3 and a molecular weight of 296.19 g/mol. Its IUPAC name is 3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID76990592
Molecular FormulaC12H9F5O3
Molecular Weight296.19 g/mol
Exact Mass296.05
IUPAC Name3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F5O3/c13-10(14)6-20-9-3-1-7(2-4-11(18)19)5-8(9)12(15,16)17/h1-5,10H,6H2,(H,18,19)
InChIKeySBXUMKWVYLNUFM-UHFFFAOYSA-N
XLogP3.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 63320807
3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 76990586
(E)-3-[4-(2,2-difluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 54939622
(E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 107890438
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103
(E)-3-[4-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650053
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
(E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 54939528
(E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 59066667
(E)-3-[3-ethyl-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999094
(E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane
CID 144813034

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 76990592) is 3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCC(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is SBXUMKWVYLNUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5O3/c13-10(14)6-20-9-3-1-7(2-4-11(18)19)5-8(9)12(15,16)17/h1-5,10H,6H2,(H,18,19).
What are the key properties of 3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 296.19 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76990592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).