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

C13H12BrF3O3 — CID 115514453

IUPAC(E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(OCCCC(F)(F)F)ccc1Br
InChIInChI=1S/C13H12BrF3O3/c14-11-4-3-10(8-9(11)2-5-12(18)19)20-7-1-6-13(15,16)17/h2-5,8H,1,6-7H2,(H,18,19)/b5-2+
InChIKeyFUZHXTMXIKGUBO-GORDUTHDSA-N
MW353.13 g/mol
LogP4.27
Rot. Bonds6

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

(E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid (PubChem CID 115514453) has the molecular formula C13H12BrF3O3 and a molecular weight of 353.13 g/mol. Its IUPAC name is (E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
PubChem CID115514453
Molecular FormulaC13H12BrF3O3
Molecular Weight353.13 g/mol
Exact Mass351.99
IUPAC Name(E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(OCCCC(F)(F)F)ccc1Br
InChIInChI=1S/C13H12BrF3O3/c14-11-4-3-10(8-9(11)2-5-12(18)19)20-7-1-6-13(15,16)17/h2-5,8H,1,6-7H2,(H,18,19)/b5-2+
InChIKeyFUZHXTMXIKGUBO-GORDUTHDSA-N
XLogP4.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid
CID 82928340
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
(E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82782588
(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765
(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514444
4-(4-bromo-3-formylphenoxy)butanoic acid
CID 19921916
(E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 89400836
(1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538542
3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid
CID 76905204
(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82787822
3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986079
(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29018109

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid (CID 115514453) is (E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(OCCCC(F)(F)F)ccc1Br.
What is the InChIKey of (E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid?
The InChIKey is FUZHXTMXIKGUBO-GORDUTHDSA-N. The full InChI is InChI=1S/C13H12BrF3O3/c14-11-4-3-10(8-9(11)2-5-12(18)19)20-7-1-6-13(15,16)17/h2-5,8H,1,6-7H2,(H,18,19)/b5-2+.
What are the key properties of (E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid?
(E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid has a molecular weight of 353.13 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115514453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).