3-phenoxypropyl 5-bromo-2-fluorobenzoate

C16H14BrFO3 — CID 55568169

IUPAC3-phenoxypropyl 5-bromo-2-fluorobenzoate
SMILESO=C(OCCCOc1ccccc1)c1cc(Br)ccc1F
InChIInChI=1S/C16H14BrFO3/c17-12-7-8-15(18)14(11-12)16(19)21-10-4-9-20-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2
InChIKeyOHKCWVKULCGVIV-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.21
Rot. Bonds6

About 3-phenoxypropyl 5-bromo-2-fluorobenzoate

3-phenoxypropyl 5-bromo-2-fluorobenzoate (PubChem CID 55568169) has the molecular formula C16H14BrFO3 and a molecular weight of 353.19 g/mol. Its IUPAC name is 3-phenoxypropyl 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name3-phenoxypropyl 5-bromo-2-fluorobenzoate
PubChem CID55568169
Molecular FormulaC16H14BrFO3
Molecular Weight353.19 g/mol
Exact Mass352.01
IUPAC Name3-phenoxypropyl 5-bromo-2-fluorobenzoate
SMILESO=C(OCCCOc1ccccc1)c1cc(Br)ccc1F
InChIInChI=1S/C16H14BrFO3/c17-12-7-8-15(18)14(11-12)16(19)21-10-4-9-20-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2
InChIKeyOHKCWVKULCGVIV-UHFFFAOYSA-N
XLogP4.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-phenoxypropyl 5-bromo-2-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

5-bromo-2-fluoro-N-(2-phenoxyethyl)benzamide
CID 17431359
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
3-phenoxypropyl naphthalene-1-carboxylate
CID 71029614
2,5-dibromo-N-(2-phenoxyethyl)benzamide
CID 114372083
3-phenoxypropyl 3-fluoro-4-nitrobenzoate
CID 56506305
5-(2,5-difluorobenzoyl)oxypentyl 2,5-difluorobenzoate
CID 91716914
2-bromo-1-fluoro-4-(3-phenoxypropoxy)benzene
CID 83231410
N-[2-(3-aminophenoxy)ethyl]-5-bromo-2-fluorobenzamide
CID 61030857
pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate
CID 78781804
(2-fluorophenyl) 5-bromo-2-fluorobenzoate
CID 78777005
1-(5-bromo-2-fluorophenyl)-3-phenoxypropan-2-one
CID 62716864
5-bromo-2-fluoro-N-(3-phenoxypropyl)aniline
CID 63488219

Frequently Asked Questions

What is the IUPAC name of 3-phenoxypropyl 5-bromo-2-fluorobenzoate?
The IUPAC name of 3-phenoxypropyl 5-bromo-2-fluorobenzoate (CID 55568169) is 3-phenoxypropyl 5-bromo-2-fluorobenzoate.
What is the SMILES notation for 3-phenoxypropyl 5-bromo-2-fluorobenzoate?
The canonical SMILES for 3-phenoxypropyl 5-bromo-2-fluorobenzoate is O=C(OCCCOc1ccccc1)c1cc(Br)ccc1F.
What is the InChIKey of 3-phenoxypropyl 5-bromo-2-fluorobenzoate?
The InChIKey is OHKCWVKULCGVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO3/c17-12-7-8-15(18)14(11-12)16(19)21-10-4-9-20-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2.
What are the key properties of 3-phenoxypropyl 5-bromo-2-fluorobenzoate?
3-phenoxypropyl 5-bromo-2-fluorobenzoate has a molecular weight of 353.19 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxypropyl 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 55568169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).