[1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate

C19H15F6NO3 — CID 55314334

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
SMILESCC(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C19H15F6NO3/c1-11(16(27)26(2)15-6-4-3-5-7-15)29-17(28)12-8-13(18(20,21)22)10-14(9-12)19(23,24)25/h3-11H,1-2H3
InChIKeyPIHBORHWJJZNOG-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.93
Rot. Bonds4

About [1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate

[1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 55314334) has the molecular formula C19H15F6NO3 and a molecular weight of 419.32 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID55314334
Molecular FormulaC19H15F6NO3
Molecular Weight419.32 g/mol
Exact Mass419.10
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
SMILESCC(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C19H15F6NO3/c1-11(16(27)26(2)15-6-4-3-5-7-15)29-17(28)12-8-13(18(20,21)22)10-14(9-12)19(23,24)25/h3-11H,1-2H3
InChIKeyPIHBORHWJJZNOG-UHFFFAOYSA-N
XLogP4.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 55314177
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 6915166
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626159
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55318611
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880467
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate
CID 55391917
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 2528641
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991651
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833968
[(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 7796154
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797953
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580152

Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate (CID 55314334) is [1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate is CC(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N(C)c1ccccc1.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is PIHBORHWJJZNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6NO3/c1-11(16(27)26(2)15-6-4-3-5-7-15)29-17(28)12-8-13(18(20,21)22)10-14(9-12)19(23,24)25/h3-11H,1-2H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 419.32 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 55314334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).