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

C18H17F2NO4 — CID 7985251

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(OC(F)F)c2)cc1
InChIInChI=1S/C18H17F2NO4/c1-11-6-8-14(9-7-11)21-16(22)12(2)24-17(23)13-4-3-5-15(10-13)25-18(19)20/h3-10,12,18H,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyAXKSHIJIHCEBEU-LBPRGKRZSA-N
MW349.33 g/mol
LogP3.78
Rot. Bonds6

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

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate (PubChem CID 7985251) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
PubChem CID7985251
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(OC(F)F)c2)cc1
InChIInChI=1S/C18H17F2NO4/c1-11-6-8-14(9-7-11)21-16(22)12(2)24-17(23)13-4-3-5-15(10-13)25-18(19)20/h3-10,12,18H,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyAXKSHIJIHCEBEU-LBPRGKRZSA-N
XLogP3.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
CID 2512738
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
CID 7701223
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700545
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
CID 2512753
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 2626397
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065029
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 2691678
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562778
3-(difluoromethoxy)-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 7925214
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836815
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate (CID 7985251) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(OC(F)F)c2)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate?
The InChIKey is AXKSHIJIHCEBEU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17F2NO4/c1-11-6-8-14(9-7-11)21-16(22)12(2)24-17(23)13-4-3-5-15(10-13)25-18(19)20/h3-10,12,18H,1-2H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate has a molecular weight of 349.33 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 7985251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).