[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate

C17H12ClF4NO3 — CID 7859879

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H12ClF4NO3/c1-9(15(24)23-14-7-6-12(19)8-13(14)18)26-16(25)10-2-4-11(5-3-10)17(20,21)22/h2-9H,1H3,(H,23,24)/t9-/m0/s1
InChIKeyANQSYZKAFZZZBE-VIFPVBQESA-N
MW389.73 g/mol
LogP4.68
Rot. Bonds4

About [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate (PubChem CID 7859879) has the molecular formula C17H12ClF4NO3 and a molecular weight of 389.73 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
PubChem CID7859879
Molecular FormulaC17H12ClF4NO3
Molecular Weight389.73 g/mol
Exact Mass389.04
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H12ClF4NO3/c1-9(15(24)23-14-7-6-12(19)8-13(14)18)26-16(25)10-2-4-11(5-3-10)17(20,21)22/h2-9H,1H3,(H,23,24)/t9-/m0/s1
InChIKeyANQSYZKAFZZZBE-VIFPVBQESA-N
XLogP4.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.73
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 7716976
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 16513270
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838434
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717075
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752942
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 18277261
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010358
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767433
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630205

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate (CID 7859879) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate is C[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is ANQSYZKAFZZZBE-VIFPVBQESA-N. The full InChI is InChI=1S/C17H12ClF4NO3/c1-9(15(24)23-14-7-6-12(19)8-13(14)18)26-16(25)10-2-4-11(5-3-10)17(20,21)22/h2-9H,1H3,(H,23,24)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 389.73 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 7859879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).