[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate

C19H15ClF3NO3 — CID 7863182

IUPAC[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
SMILESO=C(O[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)C1CC1
InChIInChI=1S/C19H15ClF3NO3/c20-15-9-8-13(10-14(15)19(21,22)23)24-17(25)16(11-4-2-1-3-5-11)27-18(26)12-6-7-12/h1-5,8-10,12,16H,6-7H2,(H,24,25)/t16-/m0/s1
InChIKeyRYTJCLYUFPSGKZ-INIZCTEOSA-N
MW397.78 g/mol
LogP4.99
Rot. Bonds5

About [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate

[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate (PubChem CID 7863182) has the molecular formula C19H15ClF3NO3 and a molecular weight of 397.78 g/mol. Its IUPAC name is [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
PubChem CID7863182
Molecular FormulaC19H15ClF3NO3
Molecular Weight397.78 g/mol
Exact Mass397.07
IUPAC Name[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
SMILESO=C(O[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)C1CC1
InChIInChI=1S/C19H15ClF3NO3/c20-15-9-8-13(10-14(15)19(21,22)23)24-17(25)16(11-4-2-1-3-5-11)27-18(26)12-6-7-12/h1-5,8-10,12,16H,6-7H2,(H,24,25)/t16-/m0/s1
InChIKeyRYTJCLYUFPSGKZ-INIZCTEOSA-N
XLogP4.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate
CID 42524321
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclopropanecarboxylate
CID 7863853
[(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 2358089
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863188
4-O-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 5183522
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3428865
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5201232
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,4,5-trimethoxybenzoate
CID 2396225
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate
CID 2386513
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate
CID 4168101
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3625259
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate
CID 2394682

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate?
The IUPAC name of [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate (CID 7863182) is [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate.
What is the SMILES notation for [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate?
The canonical SMILES for [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate is O=C(O[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)C1CC1.
What is the InChIKey of [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate?
The InChIKey is RYTJCLYUFPSGKZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H15ClF3NO3/c20-15-9-8-13(10-14(15)19(21,22)23)24-17(25)16(11-4-2-1-3-5-11)27-18(26)12-6-7-12/h1-5,8-10,12,16H,6-7H2,(H,24,25)/t16-/m0/s1.
What are the key properties of [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate?
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate has a molecular weight of 397.78 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate is sourced from PubChem (CID 7863182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).