(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid

C11H8BrF3O3 — CID 29018109

IUPAC(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)ccc1OCC(F)(F)F
InChIInChI=1S/C11H8BrF3O3/c12-8-2-3-9(18-6-11(13,14)15)7(5-8)1-4-10(16)17/h1-5H,6H2,(H,16,17)/b4-1+
InChIKeyIKXQFJQXJNGXOA-DAFODLJHSA-N
MW325.08 g/mol
LogP3.49
Rot. Bonds4

About (E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid

(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid (PubChem CID 29018109) has the molecular formula C11H8BrF3O3 and a molecular weight of 325.08 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
PubChem CID29018109
Molecular FormulaC11H8BrF3O3
Molecular Weight325.08 g/mol
Exact Mass323.96
IUPAC Name(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)ccc1OCC(F)(F)F
InChIInChI=1S/C11H8BrF3O3/c12-8-2-3-9(18-6-11(13,14)15)7(5-8)1-4-10(16)17/h1-5H,6H2,(H,16,17)/b4-1+
InChIKeyIKXQFJQXJNGXOA-DAFODLJHSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 53.49
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

3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986079
(E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 43309807
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 43807972
(E)-3-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410476
(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 109374510
(Z)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42309429
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 77063029
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103
3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20991576
3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 76975003

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid (CID 29018109) is (E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(Br)ccc1OCC(F)(F)F.
What is the InChIKey of (E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid?
The InChIKey is IKXQFJQXJNGXOA-DAFODLJHSA-N. The full InChI is InChI=1S/C11H8BrF3O3/c12-8-2-3-9(18-6-11(13,14)15)7(5-8)1-4-10(16)17/h1-5H,6H2,(H,16,17)/b4-1+.
What are the key properties of (E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid?
(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid has a molecular weight of 325.08 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 29018109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).