[2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate

C14H17BrFNO3 — CID 55401451

IUPAC[2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate
SMILESCCCCCNC(=O)COC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFNO3/c1-2-3-4-7-17-13(18)9-20-14(19)11-8-10(15)5-6-12(11)16/h5-6,8H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyKLKLQEOKMLPNNS-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.05
Rot. Bonds7

About [2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate

[2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate (PubChem CID 55401451) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is [2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate
PubChem CID55401451
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Name[2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate
SMILESCCCCCNC(=O)COC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFNO3/c1-2-3-4-7-17-13(18)9-20-14(19)11-8-10(15)5-6-12(11)16/h5-6,8H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyKLKLQEOKMLPNNS-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate
CID 8808804
[2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149205
[2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 34876926
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803682
[2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620148
[2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 55338812
[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864446
[2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581763
[2-(2-methoxyethylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365593
[2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149206
[2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387877

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate?
The IUPAC name of [2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate (CID 55401451) is [2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate?
The canonical SMILES for [2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate is CCCCCNC(=O)COC(=O)c1cc(Br)ccc1F.
What is the InChIKey of [2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate?
The InChIKey is KLKLQEOKMLPNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c1-2-3-4-7-17-13(18)9-20-14(19)11-8-10(15)5-6-12(11)16/h5-6,8H,2-4,7,9H2,1H3,(H,17,18).
What are the key properties of [2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate?
[2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate has a molecular weight of 346.20 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 55401451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).