(E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid

C9H5BrF2O2 — CID 83402628

IUPAC(E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(F)ccc(Br)c1F
InChIInChI=1S/C9H5BrF2O2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h1-4H,(H,13,14)/b4-1+
InChIKeyWACQHSDNKLKNNC-DAFODLJHSA-N
MW263.04 g/mol
LogP2.83
Rot. Bonds2

About (E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid

(E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid (PubChem CID 83402628) has the molecular formula C9H5BrF2O2 and a molecular weight of 263.04 g/mol. Its IUPAC name is (E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid
PubChem CID83402628
Molecular FormulaC9H5BrF2O2
Molecular Weight263.04 g/mol
Exact Mass261.94
IUPAC Name(E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(F)ccc(Br)c1F
InChIInChI=1S/C9H5BrF2O2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h1-4H,(H,13,14)/b4-1+
InChIKeyWACQHSDNKLKNNC-DAFODLJHSA-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

3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid
CID 2773558
(E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid
CID 131611062
(E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid
CID 131586359
(E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid
CID 131245069
(E)-3-(2-bromo-3-fluoro-6-hydroxyphenyl)prop-2-enoic acid
CID 119002742
3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol
CID 169456341
(E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride
CID 146639805
(E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid
CID 171032879
(E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid
CID 119015106
3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid
CID 86715127
3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 169460440
3-(2-fluoro-6-methoxyphenyl)prop-2-enoic acid
CID 53401642

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid (CID 83402628) is (E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid is O=C(O)/C=C/c1c(F)ccc(Br)c1F.
What is the InChIKey of (E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid?
The InChIKey is WACQHSDNKLKNNC-DAFODLJHSA-N. The full InChI is InChI=1S/C9H5BrF2O2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h1-4H,(H,13,14)/b4-1+.
What are the key properties of (E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid?
(E)-3-(3-bromo-2,6-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 (E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 83402628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).