[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate

C17H12Cl2F3NO3 — CID 7873087

IUPAC[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12Cl2F3NO3/c1-9(26-16(25)13-7-4-11(18)8-14(13)19)15(24)23-12-5-2-10(3-6-12)17(20,21)22/h2-9H,1H3,(H,23,24)/t9-/m1/s1
InChIKeyYHJVOMBPPLUAPP-SECBINFHSA-N
MW406.19 g/mol
LogP5.20
Rot. Bonds4

About [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate

[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate (PubChem CID 7873087) has the molecular formula C17H12Cl2F3NO3 and a molecular weight of 406.19 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate
PubChem CID7873087
Molecular FormulaC17H12Cl2F3NO3
Molecular Weight406.19 g/mol
Exact Mass405.01
IUPAC Name[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12Cl2F3NO3/c1-9(26-16(25)13-7-4-11(18)8-14(13)19)15(24)23-12-5-2-10(3-6-12)17(20,21)22/h2-9H,1H3,(H,23,24)/t9-/m1/s1
InChIKeyYHJVOMBPPLUAPP-SECBINFHSA-N
XLogP5.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.19
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508224
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate
CID 8905524
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-fluorobenzoate
CID 7864203
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565873
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764079
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508281
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 55365077
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate
CID 98393872
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate
CID 46790416

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate?
The IUPAC name of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate (CID 7873087) is [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate is C[C@@H](OC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate?
The InChIKey is YHJVOMBPPLUAPP-SECBINFHSA-N. The full InChI is InChI=1S/C17H12Cl2F3NO3/c1-9(26-16(25)13-7-4-11(18)8-14(13)19)15(24)23-12-5-2-10(3-6-12)17(20,21)22/h2-9H,1H3,(H,23,24)/t9-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate?
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate has a molecular weight of 406.19 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 7873087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).