[2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate

C15H15F2NO3 — CID 7932619

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC=CCC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C15H15F2NO3/c16-12-7-6-11(8-13(12)17)18-14(19)9-21-15(20)10-4-2-1-3-5-10/h1-2,6-8,10H,3-5,9H2,(H,18,19)/t10-/m1/s1
InChIKeyUYYZSICBSFLLIW-SNVBAGLBSA-N
MW295.28 g/mol
LogP2.80
Rot. Bonds4

About [2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate

[2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932619) has the molecular formula C15H15F2NO3 and a molecular weight of 295.28 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID7932619
Molecular FormulaC15H15F2NO3
Molecular Weight295.28 g/mol
Exact Mass295.10
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC=CCC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C15H15F2NO3/c16-12-7-6-11(8-13(12)17)18-14(19)9-21-15(20)10-4-2-1-3-5-10/h1-2,6-8,10H,3-5,9H2,(H,18,19)/t10-/m1/s1
InChIKeyUYYZSICBSFLLIW-SNVBAGLBSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.80
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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932098
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932624
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932576
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932591
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932109
[2-(2,5-dichloroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932637
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949074
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932593
[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566902
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 9487753
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2547340
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 46668098

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate (CID 7932619) is [2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate is O=C(COC(=O)[C@@H]1CC=CCC1)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is UYYZSICBSFLLIW-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15F2NO3/c16-12-7-6-11(8-13(12)17)18-14(19)9-21-15(20)10-4-2-1-3-5-10/h1-2,6-8,10H,3-5,9H2,(H,18,19)/t10-/m1/s1.
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
[2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 295.28 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).