[2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate

C14H17ClFNO3 — CID 46859585

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
SMILESCC(C)CCNC(=O)COC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFNO3/c1-9(2)5-6-17-13(18)8-20-14(19)10-3-4-12(16)11(15)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeySCSJRPFHWKEWCO-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.80
Rot. Bonds6

About [2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate

[2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate (PubChem CID 46859585) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
PubChem CID46859585
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
SMILESCC(C)CCNC(=O)COC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFNO3/c1-9(2)5-6-17-13(18)8-20-14(19)10-3-4-12(16)11(15)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeySCSJRPFHWKEWCO-UHFFFAOYSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate
CID 46859622
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7841095
[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61487126
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 46860564
[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781475
[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556623
[2-(3-methylbutylamino)-2-oxoethyl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 7880742
[2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2665456
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate
CID 46860445
[2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622497
[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859628
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859616

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate (CID 46859585) is [2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate is CC(C)CCNC(=O)COC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate?
The InChIKey is SCSJRPFHWKEWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-9(2)5-6-17-13(18)8-20-14(19)10-3-4-12(16)11(15)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate?
[2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate has a molecular weight of 301.75 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate is sourced from PubChem (CID 46859585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).