2-(bromomethyl)-3-(3,5-difluorophenyl)prop-2-enoic acid

C10H7BrF2O2 — CID 54236031

IUPAC2-(bromomethyl)-3-(3,5-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1cc(F)cc(F)c1)CBr
InChIInChI=1S/C10H7BrF2O2/c11-5-7(10(14)15)1-6-2-8(12)4-9(13)3-6/h1-4H,5H2,(H,14,15)
InChIKeyQMPZCEWTRWTKNC-UHFFFAOYSA-N
MW277.06 g/mol
LogP2.83
Rot. Bonds3

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

2-(bromomethyl)-3-(3,5-difluorophenyl)prop-2-enoic acid (PubChem CID 54236031) has the molecular formula C10H7BrF2O2 and a molecular weight of 277.06 g/mol. Its IUPAC name is 2-(bromomethyl)-3-(3,5-difluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(bromomethyl)-3-(3,5-difluorophenyl)prop-2-enoic acid
PubChem CID54236031
Molecular FormulaC10H7BrF2O2
Molecular Weight277.06 g/mol
Exact Mass275.96
IUPAC Name2-(bromomethyl)-3-(3,5-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1cc(F)cc(F)c1)CBr
InChIInChI=1S/C10H7BrF2O2/c11-5-7(10(14)15)1-6-2-8(12)4-9(13)3-6/h1-4H,5H2,(H,14,15)
InChIKeyQMPZCEWTRWTKNC-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.06
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-(3,5-difluorophenyl)prop-2-enoic acid?
The IUPAC name of 2-(bromomethyl)-3-(3,5-difluorophenyl)prop-2-enoic acid (CID 54236031) is 2-(bromomethyl)-3-(3,5-difluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(bromomethyl)-3-(3,5-difluorophenyl)prop-2-enoic acid?
The canonical SMILES for 2-(bromomethyl)-3-(3,5-difluorophenyl)prop-2-enoic acid is O=C(O)C(=Cc1cc(F)cc(F)c1)CBr.
What is the InChIKey of 2-(bromomethyl)-3-(3,5-difluorophenyl)prop-2-enoic acid?
The InChIKey is QMPZCEWTRWTKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2O2/c11-5-7(10(14)15)1-6-2-8(12)4-9(13)3-6/h1-4H,5H2,(H,14,15).
What are the key properties of 2-(bromomethyl)-3-(3,5-difluorophenyl)prop-2-enoic acid?
2-(bromomethyl)-3-(3,5-difluorophenyl)prop-2-enoic acid has a molecular weight of 277.06 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-(3,5-difluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 54236031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).