[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] pentanoate

C14H15ClF3NO3 — CID 2098488

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H15ClF3NO3/c1-2-3-4-13(21)22-8-12(20)19-9-5-6-11(15)10(7-9)14(16,17)18/h5-7H,2-4,8H2,1H3,(H,19,20)
InChIKeyDHAAVCJVOXFSBF-UHFFFAOYSA-N
MW337.73 g/mol
LogP4.03
Rot. Bonds6

About [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] pentanoate

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] pentanoate (PubChem CID 2098488) has the molecular formula C14H15ClF3NO3 and a molecular weight of 337.73 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] pentanoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] pentanoate
PubChem CID2098488
Molecular FormulaC14H15ClF3NO3
Molecular Weight337.73 g/mol
Exact Mass337.07
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H15ClF3NO3/c1-2-3-4-13(21)22-8-12(20)19-9-5-6-11(15)10(7-9)14(16,17)18/h5-7H,2-4,8H2,1H3,(H,19,20)
InChIKeyDHAAVCJVOXFSBF-UHFFFAOYSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] pentanoate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] pentanoate (CID 2098488) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] pentanoate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] pentanoate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] pentanoate is CCCCC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] pentanoate?
The InChIKey is DHAAVCJVOXFSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO3/c1-2-3-4-13(21)22-8-12(20)19-9-5-6-11(15)10(7-9)14(16,17)18/h5-7H,2-4,8H2,1H3,(H,19,20).
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] pentanoate?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] pentanoate has a molecular weight of 337.73 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] pentanoate is sourced from PubChem (CID 2098488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).