(E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid

C11H5BrF6O2 — CID 134623557

IUPAC(E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H5BrF6O2/c12-9-6(10(13,14)15)3-5(1-2-8(19)20)4-7(9)11(16,17)18/h1-4H,(H,19,20)/b2-1+
InChIKeyWEQRHGDVJFCDEK-OWOJBTEDSA-N
MW363.05 g/mol
LogP4.58
Rot. Bonds2

About (E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 134623557) has the molecular formula C11H5BrF6O2 and a molecular weight of 363.05 g/mol. Its IUPAC name is (E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID134623557
Molecular FormulaC11H5BrF6O2
Molecular Weight363.05 g/mol
Exact Mass361.94
IUPAC Name(E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H5BrF6O2/c12-9-6(10(13,14)15)3-5(1-2-8(19)20)4-7(9)11(16,17)18/h1-4H,(H,19,20)/b2-1+
InChIKeyWEQRHGDVJFCDEK-OWOJBTEDSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.05
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 86277682
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
(E)-3-[4-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650053
3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 123498927
(E)-3-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000722
(E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane
CID 144813034
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 53401687
(E)-3-[2-amino-3-bromo-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118999666
(E)-3-(4-bromo-3-fluoro-5-iodophenyl)prop-2-enoic acid
CID 171001408
5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
CID 10466624
(E)-3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 63320807

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid (CID 134623557) is (E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is WEQRHGDVJFCDEK-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H5BrF6O2/c12-9-6(10(13,14)15)3-5(1-2-8(19)20)4-7(9)11(16,17)18/h1-4H,(H,19,20)/b2-1+.
What are the key properties of (E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 363.05 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134623557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).