[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

C16H15ClF3NO3 — CID 9065446

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESO=C(COC(=O)C[C@H]1C=CCC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3NO3/c17-13-6-5-11(8-12(13)16(18,19)20)21-14(22)9-24-15(23)7-10-3-1-2-4-10/h1,3,5-6,8,10H,2,4,7,9H2,(H,21,22)/t10-/m0/s1
InChIKeyXBHLWHJRVQOTCJ-JTQLQIEISA-N
MW361.75 g/mol
LogP4.20
Rot. Bonds5

About [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (PubChem CID 9065446) has the molecular formula C16H15ClF3NO3 and a molecular weight of 361.75 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
PubChem CID9065446
Molecular FormulaC16H15ClF3NO3
Molecular Weight361.75 g/mol
Exact Mass361.07
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESO=C(COC(=O)C[C@H]1C=CCC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3NO3/c17-13-6-5-11(8-12(13)16(18,19)20)21-14(22)9-24-15(23)7-10-3-1-2-4-10/h1,3,5-6,8,10H,2,4,7,9H2,(H,21,22)/t10-/m0/s1
InChIKeyXBHLWHJRVQOTCJ-JTQLQIEISA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.75
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065405
[2-(4-chloroanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065493
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 8018923
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065488
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 51517726
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065484
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750405
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065686
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[cyclohex-2-en-1-yl(methyl)amino]acetamide
CID 56513242
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35564449
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxyacetamide
CID 60638343
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065420

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (CID 9065446) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is O=C(COC(=O)C[C@H]1C=CCC1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The InChIKey is XBHLWHJRVQOTCJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15ClF3NO3/c17-13-6-5-11(8-12(13)16(18,19)20)21-14(22)9-24-15(23)7-10-3-1-2-4-10/h1,3,5-6,8,10H,2,4,7,9H2,(H,21,22)/t10-/m0/s1.
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate has a molecular weight of 361.75 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 9065446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).