benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate

C14H7BrF4O2 — CID 172646645

IUPACbenzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
SMILESO=C(OCc1ccccc1)c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C14H7BrF4O2/c15-9-12(18)10(16)8(11(17)13(9)19)14(20)21-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyWUNHRDMJJZMVIK-UHFFFAOYSA-N
MW363.10 g/mol
LogP4.36
Rot. Bonds3

About benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate

benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate (PubChem CID 172646645) has the molecular formula C14H7BrF4O2 and a molecular weight of 363.10 g/mol. Its IUPAC name is benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Namebenzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
PubChem CID172646645
Molecular FormulaC14H7BrF4O2
Molecular Weight363.10 g/mol
Exact Mass361.96
IUPAC Namebenzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
SMILESO=C(OCc1ccccc1)c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C14H7BrF4O2/c15-9-12(18)10(16)8(11(17)13(9)19)14(20)21-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyWUNHRDMJJZMVIK-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.10
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686766
2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686763
benzyl 4-bromobenzoate
CID 603177
benzyl benzoate
CID 2345
benzyl 2,3-difluorobenzoate
CID 62867579
benzyl 2-fluoro-3-hydroxybenzoate
CID 561298
(4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 11794202
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546
benzyl 2-hydroxy-6-sulfanylbenzoate
CID 57290903
(2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 91743056
benzyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289043

Frequently Asked Questions

What is the IUPAC name of benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate (CID 172646645) is benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate is O=C(OCc1ccccc1)c1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate?
The InChIKey is WUNHRDMJJZMVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF4O2/c15-9-12(18)10(16)8(11(17)13(9)19)14(20)21-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate?
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate has a molecular weight of 363.10 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 172646645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).