[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate

C13H13ClF3NO3 — CID 18270404

IUPAC[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate
SMILESCCC(=O)OC(C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO3/c1-3-11(19)21-7(2)12(20)18-8-4-5-10(14)9(6-8)13(15,16)17/h4-7H,3H2,1-2H3,(H,18,20)
InChIKeyQIQOUTHQIAVJDQ-UHFFFAOYSA-N
MW323.70 g/mol
LogP3.64
Rot. Bonds4

About [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate

[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate (PubChem CID 18270404) has the molecular formula C13H13ClF3NO3 and a molecular weight of 323.70 g/mol. Its IUPAC name is [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate.

Molecular Properties

Compound Name[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate
PubChem CID18270404
Molecular FormulaC13H13ClF3NO3
Molecular Weight323.70 g/mol
Exact Mass323.05
IUPAC Name[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate
SMILESCCC(=O)OC(C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO3/c1-3-11(19)21-7(2)12(20)18-8-4-5-10(14)9(6-8)13(15,16)17/h4-7H,3H2,1-2H3,(H,18,20)
InChIKeyQIQOUTHQIAVJDQ-UHFFFAOYSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 42893106
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 16502386
(2S)-2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119263846
propan-2-yl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 51062424
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 16524369
methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate
CID 29334413
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 43245822
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] propanoate
CID 7851109
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate
CID 7860279
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] propanoate
CID 7851287
(2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 92681030

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate?
The IUPAC name of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate (CID 18270404) is [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate.
What is the SMILES notation for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate?
The canonical SMILES for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate is CCC(=O)OC(C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate?
The InChIKey is QIQOUTHQIAVJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO3/c1-3-11(19)21-7(2)12(20)18-8-4-5-10(14)9(6-8)13(15,16)17/h4-7H,3H2,1-2H3,(H,18,20).
What are the key properties of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate?
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate has a molecular weight of 323.70 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate is sourced from PubChem (CID 18270404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).