[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate

C18H15ClF3NO3 — CID 46630031

IUPAC[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
SMILESCC(OC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C18H15ClF3NO3/c1-11(16(24)23-10-13-4-2-3-5-15(13)19)26-17(25)12-6-8-14(9-7-12)18(20,21)22/h2-9,11H,10H2,1H3,(H,23,24)
InChIKeyNHBJYAIQJIYISG-UHFFFAOYSA-N
MW385.77 g/mol
LogP4.22
Rot. Bonds5

About [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate

[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate (PubChem CID 46630031) has the molecular formula C18H15ClF3NO3 and a molecular weight of 385.77 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
PubChem CID46630031
Molecular FormulaC18H15ClF3NO3
Molecular Weight385.77 g/mol
Exact Mass385.07
IUPAC Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
SMILESCC(OC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C18H15ClF3NO3/c1-11(16(24)23-10-13-4-2-3-5-15(13)19)26-17(25)12-6-8-14(9-7-12)18(20,21)22/h2-9,11H,10H2,1H3,(H,23,24)
InChIKeyNHBJYAIQJIYISG-UHFFFAOYSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate
CID 55417735
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate
CID 46629469
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383453
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 46618829
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 40726871
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 46625347
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101172
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 18091472
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859898
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 8972668
[1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 46790590
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938840

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate (CID 46630031) is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate is CC(OC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is NHBJYAIQJIYISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO3/c1-11(16(24)23-10-13-4-2-3-5-15(13)19)26-17(25)12-6-8-14(9-7-12)18(20,21)22/h2-9,11H,10H2,1H3,(H,23,24).
What are the key properties of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 385.77 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 46630031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).