(E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid

C12H11F3O3 — CID 170999097

IUPAC(E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESCCc1ccc(/C=C/C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C12H11F3O3/c1-2-9-5-3-8(4-6-11(16)17)7-10(9)18-12(13,14)15/h3-7H,2H2,1H3,(H,16,17)/b6-4+
InChIKeyLFPSMKPZXKBHMT-GQCTYLIASA-N
MW260.21 g/mol
LogP3.25
Rot. Bonds4

About (E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid

(E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 170999097) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is (E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID170999097
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name(E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESCCc1ccc(/C=C/C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C12H11F3O3/c1-2-9-5-3-8(4-6-11(16)17)7-10(9)18-12(13,14)15/h3-7H,2H2,1H3,(H,16,17)/b6-4+
InChIKeyLFPSMKPZXKBHMT-GQCTYLIASA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.25
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-[3-ethyl-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999094
(E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134627570
(E)-3-[4-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650057
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
(E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 134620145
(E)-3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 134631122
methyl 4-ethyl-3-(trifluoromethoxy)benzoate
CID 59382476
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid
CID 169482651
(1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 46898923
(E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 16768784

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid (CID 170999097) is (E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid is CCc1ccc(/C=C/C(=O)O)cc1OC(F)(F)F.
What is the InChIKey of (E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is LFPSMKPZXKBHMT-GQCTYLIASA-N. The full InChI is InChI=1S/C12H11F3O3/c1-2-9-5-3-8(4-6-11(16)17)7-10(9)18-12(13,14)15/h3-7H,2H2,1H3,(H,16,17)/b6-4+.
What are the key properties of (E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid has a molecular weight of 260.21 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170999097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).