[4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate

C15H10BrF3O3 — CID 55973507

IUPAC[4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate
SMILESO=C(OCc1ccc(OC(F)F)cc1)c1cc(F)ccc1Br
InChIInChI=1S/C15H10BrF3O3/c16-13-6-3-10(17)7-12(13)14(20)21-8-9-1-4-11(5-2-9)22-15(18)19/h1-7,15H,8H2
InChIKeyHBWACGASEMSRGN-UHFFFAOYSA-N
MW375.14 g/mol
LogP4.55
Rot. Bonds5

About [4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate

[4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate (PubChem CID 55973507) has the molecular formula C15H10BrF3O3 and a molecular weight of 375.14 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate
PubChem CID55973507
Molecular FormulaC15H10BrF3O3
Molecular Weight375.14 g/mol
Exact Mass373.98
IUPAC Name[4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate
SMILESO=C(OCc1ccc(OC(F)F)cc1)c1cc(F)ccc1Br
InChIInChI=1S/C15H10BrF3O3/c16-13-6-3-10(17)7-12(13)14(20)21-8-9-1-4-11(5-2-9)22-15(18)19/h1-7,15H,8H2
InChIKeyHBWACGASEMSRGN-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.14
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

(3-fluorophenyl)methyl 2-bromo-5-fluorobenzoate
CID 55404850
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 55393532
(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814938
2-hydroxyethyl 2-bromo-5-fluorobenzoate
CID 55537059
butyl 2-bromo-5-fluorobenzoate
CID 112724264
2-(2-bromo-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]ethanone
CID 114968117
(4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate
CID 2637273
(4-fluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 61321680
2-bromo-N-[4-(difluoromethoxy)phenyl]-4-fluorobenzamide
CID 9273476
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-5-fluorobenzoate
CID 8987106
benzyl 2-(difluoromethoxy)benzoate
CID 55327292
(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate
CID 84602222

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate?
The IUPAC name of [4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate (CID 55973507) is [4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate?
The canonical SMILES for [4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate is O=C(OCc1ccc(OC(F)F)cc1)c1cc(F)ccc1Br.
What is the InChIKey of [4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate?
The InChIKey is HBWACGASEMSRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3O3/c16-13-6-3-10(17)7-12(13)14(20)21-8-9-1-4-11(5-2-9)22-15(18)19/h1-7,15H,8H2.
What are the key properties of [4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate?
[4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate has a molecular weight of 375.14 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 55973507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).