ethyl 5-bromo-3-(dibenzylamino)-2-fluorobenzoate

C23H21BrFNO2 — CID 68816369

IUPACethyl 5-bromo-3-(dibenzylamino)-2-fluorobenzoate
SMILESCCOC(=O)c1cc(Br)cc(N(Cc2ccccc2)Cc2ccccc2)c1F
InChIInChI=1S/C23H21BrFNO2/c1-2-28-23(27)20-13-19(24)14-21(22(20)25)26(15-17-9-5-3-6-10-17)16-18-11-7-4-8-12-18/h3-14H,2,15-16H2,1H3
InChIKeyZZWQPKKLNWSXAD-UHFFFAOYSA-N
MW442.33 g/mol
LogP5.97
Rot. Bonds7

About ethyl 5-bromo-3-(dibenzylamino)-2-fluorobenzoate

ethyl 5-bromo-3-(dibenzylamino)-2-fluorobenzoate (PubChem CID 68816369) has the molecular formula C23H21BrFNO2 and a molecular weight of 442.33 g/mol. Its IUPAC name is ethyl 5-bromo-3-(dibenzylamino)-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 5-bromo-3-(dibenzylamino)-2-fluorobenzoate
PubChem CID68816369
Molecular FormulaC23H21BrFNO2
Molecular Weight442.33 g/mol
Exact Mass441.07
IUPAC Nameethyl 5-bromo-3-(dibenzylamino)-2-fluorobenzoate
SMILESCCOC(=O)c1cc(Br)cc(N(Cc2ccccc2)Cc2ccccc2)c1F
InChIInChI=1S/C23H21BrFNO2/c1-2-28-23(27)20-13-19(24)14-21(22(20)25)26(15-17-9-5-3-6-10-17)16-18-11-7-4-8-12-18/h3-14H,2,15-16H2,1H3
InChIKeyZZWQPKKLNWSXAD-UHFFFAOYSA-N
XLogP5.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-(dibenzylamino)-2-fluorobenzoate?
The IUPAC name of ethyl 5-bromo-3-(dibenzylamino)-2-fluorobenzoate (CID 68816369) is ethyl 5-bromo-3-(dibenzylamino)-2-fluorobenzoate.
What is the SMILES notation for ethyl 5-bromo-3-(dibenzylamino)-2-fluorobenzoate?
The canonical SMILES for ethyl 5-bromo-3-(dibenzylamino)-2-fluorobenzoate is CCOC(=O)c1cc(Br)cc(N(Cc2ccccc2)Cc2ccccc2)c1F.
What is the InChIKey of ethyl 5-bromo-3-(dibenzylamino)-2-fluorobenzoate?
The InChIKey is ZZWQPKKLNWSXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFNO2/c1-2-28-23(27)20-13-19(24)14-21(22(20)25)26(15-17-9-5-3-6-10-17)16-18-11-7-4-8-12-18/h3-14H,2,15-16H2,1H3.
What are the key properties of ethyl 5-bromo-3-(dibenzylamino)-2-fluorobenzoate?
ethyl 5-bromo-3-(dibenzylamino)-2-fluorobenzoate has a molecular weight of 442.33 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-(dibenzylamino)-2-fluorobenzoate is sourced from PubChem (CID 68816369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).