[2-(cyclohexylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate

C15H17ClFNO3 — CID 2428712

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1Cl)NC1CCCCC1
InChIInChI=1S/C15H17ClFNO3/c16-11-7-4-8-12(17)14(11)15(20)21-9-13(19)18-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,18,19)
InChIKeyBPIBXCXQWGRVRV-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.08
Rot. Bonds4

About [2-(cyclohexylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate

[2-(cyclohexylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate (PubChem CID 2428712) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
PubChem CID2428712
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1Cl)NC1CCCCC1
InChIInChI=1S/C15H17ClFNO3/c16-11-7-4-8-12(17)14(11)15(20)21-9-13(19)18-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,18,19)
InChIKeyBPIBXCXQWGRVRV-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2092930
[2-(Cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 2100132
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2334847
[2-(Cyclopentylamino)-2-oxoethyl] benzoate
CID 2346228
[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
[2-(Cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 4310387
[1-(Cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4782886
(2-Chloro-6-fluorophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 954137
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 4-fluorobenzoate
CID 2355406

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate (CID 2428712) is [2-(cyclohexylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate is O=C(COC(=O)c1c(F)cccc1Cl)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is BPIBXCXQWGRVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c16-11-7-4-8-12(17)14(11)15(20)21-9-13(19)18-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,18,19).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
[2-(cyclohexylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 313.76 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 2428712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).