(2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate

C14H6BrF5O2 — CID 86091811

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(CBr)cc1
InChIInChI=1S/C14H6BrF5O2/c15-5-6-1-3-7(4-2-6)14(21)22-13-11(19)9(17)8(16)10(18)12(13)20/h1-4H,5H2
InChIKeyXDLJOYHUQWPLSN-UHFFFAOYSA-N
MW381.09 g/mol
LogP4.50
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate

(2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate (PubChem CID 86091811) has the molecular formula C14H6BrF5O2 and a molecular weight of 381.09 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate
PubChem CID86091811
Molecular FormulaC14H6BrF5O2
Molecular Weight381.09 g/mol
Exact Mass379.95
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(CBr)cc1
InChIInChI=1S/C14H6BrF5O2/c15-5-6-1-3-7(4-2-6)14(21)22-13-11(19)9(17)8(16)10(18)12(13)20/h1-4H,5H2
InChIKeyXDLJOYHUQWPLSN-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.09
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate
CID 143222867
(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
CID 11660547
[4-(bromomethyl)benzoyl] 4-(bromomethyl)benzenecarboperoxoate
CID 19792326
(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate
CID 50936844
methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate
CID 42631900
(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate
CID 19096174
tert-butyl 4-(bromomethyl)benzenecarboperoxoate
CID 14205062
(2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate
CID 89011726
[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate
CID 54300424
bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,5-dicarboxylate
CID 11103094
(2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate
CID 71412819
methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate
CID 70071463

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate (CID 86091811) is (2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(CBr)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate?
The InChIKey is XDLJOYHUQWPLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrF5O2/c15-5-6-1-3-7(4-2-6)14(21)22-13-11(19)9(17)8(16)10(18)12(13)20/h1-4H,5H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate?
(2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate has a molecular weight of 381.09 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate is sourced from PubChem (CID 86091811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).