2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate;bromomethane

C15H10BrF4O3- — CID 22044228

IUPAC2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate;bromomethane
SMILESCBr.O=C([O-])C(O)(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H8F4O3.CH3Br/c15-9-3-1-7(5-11(9)17)14(21,13(19)20)8-2-4-10(16)12(18)6-8;1-2/h1-6,21H,(H,19,20);1H3/p-1
InChIKeyNMBSBQQFQKDQKO-UHFFFAOYSA-M
MW394.14 g/mol
LogP2.24
Rot. Bonds3

About 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate;bromomethane

2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate;bromomethane (PubChem CID 22044228) has the molecular formula C15H10BrF4O3- and a molecular weight of 394.14 g/mol. Its IUPAC name is 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate;bromomethane.

Molecular Properties

Compound Name2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate;bromomethane
PubChem CID22044228
Molecular FormulaC15H10BrF4O3-
Molecular Weight394.14 g/mol
Exact Mass392.98
IUPAC Name2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate;bromomethane
SMILESCBr.O=C([O-])C(O)(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H8F4O3.CH3Br/c15-9-3-1-7(5-11(9)17)14(21,13(19)20)8-2-4-10(16)12(18)6-8;1-2/h1-6,21H,(H,19,20);1H3/p-1
InChIKeyNMBSBQQFQKDQKO-UHFFFAOYSA-M
XLogP2.24
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.14
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate;bromomethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate;bromomethane?
The IUPAC name of 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate;bromomethane (CID 22044228) is 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate;bromomethane.
What is the SMILES notation for 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate;bromomethane?
The canonical SMILES for 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate;bromomethane is CBr.O=C([O-])C(O)(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1.
What is the InChIKey of 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate;bromomethane?
The InChIKey is NMBSBQQFQKDQKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8F4O3.CH3Br/c15-9-3-1-7(5-11(9)17)14(21,13(19)20)8-2-4-10(16)12(18)6-8;1-2/h1-6,21H,(H,19,20);1H3/p-1.
What are the key properties of 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate;bromomethane?
2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate;bromomethane has a molecular weight of 394.14 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate;bromomethane is sourced from PubChem (CID 22044228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).