[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate

C22H21ClF3NO3 — CID 3625259

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate
SMILESO=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H21ClF3NO3/c23-16-11-12-18(17(13-16)22(24,25)26)27-20(28)19(14-7-3-1-4-8-14)30-21(29)15-9-5-2-6-10-15/h1,3-4,7-8,11-13,15,19H,2,5-6,9-10H2,(H,27,28)
InChIKeyNHSJQZDZBOYYPE-UHFFFAOYSA-N
MW439.86 g/mol
LogP6.16
Rot. Bonds5

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate (PubChem CID 3625259) has the molecular formula C22H21ClF3NO3 and a molecular weight of 439.86 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate
PubChem CID3625259
Molecular FormulaC22H21ClF3NO3
Molecular Weight439.86 g/mol
Exact Mass439.12
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate
SMILESO=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H21ClF3NO3/c23-16-11-12-18(17(13-16)22(24,25)26)27-20(28)19(14-7-3-1-4-8-14)30-21(29)15-9-5-2-6-10-15/h1,3-4,7-8,11-13,15,19H,2,5-6,9-10H2,(H,27,28)
InChIKeyNHSJQZDZBOYYPE-UHFFFAOYSA-N
XLogP6.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.86
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 2358089
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(cyclooctylamino)-2-phenylacetamide
CID 2440712
[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium
CID 2440711
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863182
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate
CID 4168101
[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2358430
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 4210643
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3428865
(2S)-2-anilino-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 2464532
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4592267
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 3933054
[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 98407457

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate (CID 3625259) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate is O=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)C1CCCCC1.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate?
The InChIKey is NHSJQZDZBOYYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3NO3/c23-16-11-12-18(17(13-16)22(24,25)26)27-20(28)19(14-7-3-1-4-8-14)30-21(29)15-9-5-2-6-10-15/h1,3-4,7-8,11-13,15,19H,2,5-6,9-10H2,(H,27,28).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate has a molecular weight of 439.86 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate is sourced from PubChem (CID 3625259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).