[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate

C18H16F3NO3 — CID 7838412

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H16F3NO3/c1-11-4-3-5-15(10-11)22-16(23)12(2)25-17(24)13-6-8-14(9-7-13)18(19,20)21/h3-10,12H,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyZFRWKVYBQPXSSZ-LBPRGKRZSA-N
MW351.32 g/mol
LogP4.20
Rot. Bonds4

About [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate (PubChem CID 7838412) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
PubChem CID7838412
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H16F3NO3/c1-11-4-3-5-15(10-11)22-16(23)12(2)25-17(24)13-6-8-14(9-7-13)18(19,20)21/h3-10,12H,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyZFRWKVYBQPXSSZ-LBPRGKRZSA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838427
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-acetamidobenzoate
CID 3520377
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55374714
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838434
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386558
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
(2R)-2-[3,5-bis(trifluoromethyl)phenoxy]-N-(3-methylphenyl)propanamide
CID 2400517
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 55404140

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate (CID 7838412) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate is Cc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is ZFRWKVYBQPXSSZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-11-4-3-5-15(10-11)22-16(23)12(2)25-17(24)13-6-8-14(9-7-13)18(19,20)21/h3-10,12H,1-2H3,(H,22,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 351.32 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 7838412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).