[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate

C18H15ClF3NO3 — CID 7709638

IUPAC[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H15ClF3NO3/c1-10-5-3-4-6-13(10)17(25)26-11(2)16(24)23-15-9-12(18(20,21)22)7-8-14(15)19/h3-9,11H,1-2H3,(H,23,24)/t11-/m0/s1
InChIKeyLPSHDGWXUUXAMU-NSHDSACASA-N
MW385.77 g/mol
LogP4.85
Rot. Bonds4

About [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate

[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate (PubChem CID 7709638) has the molecular formula C18H15ClF3NO3 and a molecular weight of 385.77 g/mol. Its IUPAC name is [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate
PubChem CID7709638
Molecular FormulaC18H15ClF3NO3
Molecular Weight385.77 g/mol
Exact Mass385.07
IUPAC Name[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H15ClF3NO3/c1-10-5-3-4-6-13(10)17(25)26-11(2)16(24)23-15-9-12(18(20,21)22)7-8-14(15)19/h3-9,11H,1-2H3,(H,23,24)/t11-/m0/s1
InChIKeyLPSHDGWXUUXAMU-NSHDSACASA-N
XLogP4.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate with MolForge

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Related Compounds

[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 2380117
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 7767659
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate
CID 4108022
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenoxypropanamide
CID 3259116
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 3389681
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654429
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696603
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2358382
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethylphenoxy)propanamide
CID 53266514
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 2457463
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488652
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenoxy)propanamide
CID 8012046

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate?
The IUPAC name of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate (CID 7709638) is [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate.
What is the SMILES notation for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate?
The canonical SMILES for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate is Cc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate?
The InChIKey is LPSHDGWXUUXAMU-NSHDSACASA-N. The full InChI is InChI=1S/C18H15ClF3NO3/c1-10-5-3-4-6-13(10)17(25)26-11(2)16(24)23-15-9-12(18(20,21)22)7-8-14(15)19/h3-9,11H,1-2H3,(H,23,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate?
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate has a molecular weight of 385.77 g/mol, XLogP of 4.85, 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-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate is sourced from PubChem (CID 7709638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).