[2-(cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate

C17H21ClFNO3 — CID 4310387

IUPAC[2-(cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1Cl)NC1CCCCCCC1
InChIInChI=1S/C17H21ClFNO3/c18-15-10-12(19)8-9-14(15)17(22)23-11-16(21)20-13-6-4-2-1-3-5-7-13/h8-10,13H,1-7,11H2,(H,20,21)
InChIKeyRXCDMRMASWQWFX-UHFFFAOYSA-N
MW341.81 g/mol
LogP3.87
Rot. Bonds4

About [2-(cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate

[2-(cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate (PubChem CID 4310387) has the molecular formula C17H21ClFNO3 and a molecular weight of 341.81 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
PubChem CID4310387
Molecular FormulaC17H21ClFNO3
Molecular Weight341.81 g/mol
Exact Mass341.12
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1Cl)NC1CCCCCCC1
InChIInChI=1S/C17H21ClFNO3/c18-15-10-12(19)8-9-14(15)17(22)23-11-16(21)20-13-6-4-2-1-3-5-7-13/h8-10,13H,1-7,11H2,(H,20,21)
InChIKeyRXCDMRMASWQWFX-UHFFFAOYSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(Cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate
CID 2352738
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2363527
[2-(Cyclopentylamino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 2435093
[2-(Butylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2491225
[1-(Cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4782886
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate
CID 2381042
[2-Oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate
CID 2419240
[2-[(2-Methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2423269
[2-(Tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2435802
[2-(Cyclooctylamino)-2-oxoethyl] 3-chlorobenzoate
CID 2504122
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 2547991
[2-(Cyclopropylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570348

Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate (CID 4310387) is [2-(cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate is O=C(COC(=O)c1ccc(F)cc1Cl)NC1CCCCCCC1.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is RXCDMRMASWQWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO3/c18-15-10-12(19)8-9-14(15)17(22)23-11-16(21)20-13-6-4-2-1-3-5-7-13/h8-10,13H,1-7,11H2,(H,20,21).
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
[2-(cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate has a molecular weight of 341.81 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 4310387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).