ethyl 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoate

C15H17ClF3NO3 — CID 58483313

IUPACethyl 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoate
SMILESCCOC(=O)c1cc(CNC(=O)C(C)(C)C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H17ClF3NO3/c1-4-23-12(21)10-7-9(5-6-11(10)16)8-20-13(22)14(2,3)15(17,18)19/h5-7H,4,8H2,1-3H3,(H,20,22)
InChIKeyFUQDEUPRFGIDEY-UHFFFAOYSA-N
MW351.75 g/mol
LogP3.72
Rot. Bonds5

About ethyl 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoate

ethyl 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoate (PubChem CID 58483313) has the molecular formula C15H17ClF3NO3 and a molecular weight of 351.75 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoate
PubChem CID58483313
Molecular FormulaC15H17ClF3NO3
Molecular Weight351.75 g/mol
Exact Mass351.08
IUPAC Nameethyl 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoate
SMILESCCOC(=O)c1cc(CNC(=O)C(C)(C)C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H17ClF3NO3/c1-4-23-12(21)10-7-9(5-6-11(10)16)8-20-13(22)14(2,3)15(17,18)19/h5-7H,4,8H2,1-3H3,(H,20,22)
InChIKeyFUQDEUPRFGIDEY-UHFFFAOYSA-N
XLogP3.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoate (CID 58483313) is ethyl 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoate is CCOC(=O)c1cc(CNC(=O)C(C)(C)C(F)(F)F)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoate?
The InChIKey is FUQDEUPRFGIDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO3/c1-4-23-12(21)10-7-9(5-6-11(10)16)8-20-13(22)14(2,3)15(17,18)19/h5-7H,4,8H2,1-3H3,(H,20,22).
What are the key properties of ethyl 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoate?
ethyl 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoate has a molecular weight of 351.75 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzoate is sourced from PubChem (CID 58483313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).