3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid

C9H5BrF2O2 — CID 86715127

IUPAC3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)c(Br)cc1F
InChIInChI=1S/C9H5BrF2O2/c10-6-4-7(11)5(3-8(6)12)1-2-9(13)14/h1-4H,(H,13,14)
InChIKeyZDSLKQGEVMDFNH-UHFFFAOYSA-N
MW263.04 g/mol
LogP2.83
Rot. Bonds2

About 3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid

3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid (PubChem CID 86715127) has the molecular formula C9H5BrF2O2 and a molecular weight of 263.04 g/mol. Its IUPAC name is 3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid
PubChem CID86715127
Molecular FormulaC9H5BrF2O2
Molecular Weight263.04 g/mol
Exact Mass261.94
IUPAC Name3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)c(Br)cc1F
InChIInChI=1S/C9H5BrF2O2/c10-6-4-7(11)5(3-8(6)12)1-2-9(13)14/h1-4H,(H,13,14)
InChIKeyZDSLKQGEVMDFNH-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.04
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromo-2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 131239834
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
(E)-3-(2-bromo-5-fluoro-4-iodophenyl)prop-2-enoic acid
CID 131331833
(E)-3-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000722
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid
CID 169460472
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843
(E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 107615051
3-(2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 53401635
4-(4-bromo-2,5-difluorophenyl)but-3-enamide
CID 170798989
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000180

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid (CID 86715127) is 3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid is O=C(O)C=Cc1cc(F)c(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid?
The InChIKey is ZDSLKQGEVMDFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2O2/c10-6-4-7(11)5(3-8(6)12)1-2-9(13)14/h1-4H,(H,13,14).
What are the key properties of 3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid?
3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid has a molecular weight of 263.04 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 86715127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).