[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] butanoate

C19H17ClF3NO3 — CID 4254856

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] butanoate
SMILESCCCC(=O)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C19H17ClF3NO3/c1-2-6-16(25)27-17(12-7-4-3-5-8-12)18(26)24-15-11-13(19(21,22)23)9-10-14(15)20/h3-5,7-11,17H,2,6H2,1H3,(H,24,26)
InChIKeyDAONLKYEIFPHMR-UHFFFAOYSA-N
MW399.80 g/mol
LogP5.38
Rot. Bonds6

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] butanoate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] butanoate (PubChem CID 4254856) has the molecular formula C19H17ClF3NO3 and a molecular weight of 399.80 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] butanoate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] butanoate
PubChem CID4254856
Molecular FormulaC19H17ClF3NO3
Molecular Weight399.80 g/mol
Exact Mass399.08
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] butanoate
SMILESCCCC(=O)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C19H17ClF3NO3/c1-2-6-16(25)27-17(12-7-4-3-5-8-12)18(26)24-15-11-13(19(21,22)23)9-10-14(15)20/h3-5,7-11,17H,2,6H2,1H3,(H,24,26)
InChIKeyDAONLKYEIFPHMR-UHFFFAOYSA-N
XLogP5.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.80
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] butanoate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] butanoate (CID 4254856) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] butanoate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] butanoate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] butanoate is CCCC(=O)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] butanoate?
The InChIKey is DAONLKYEIFPHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO3/c1-2-6-16(25)27-17(12-7-4-3-5-8-12)18(26)24-15-11-13(19(21,22)23)9-10-14(15)20/h3-5,7-11,17H,2,6H2,1H3,(H,24,26).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] butanoate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] butanoate has a molecular weight of 399.80 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] butanoate is sourced from PubChem (CID 4254856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).