[2-(2-acetamidoethylamino)-2-oxoethyl] 2-(trifluoromethyl)cyclohexane-1-carboxylate

C14H21F3N2O4 — CID 71887796

IUPAC[2-(2-acetamidoethylamino)-2-oxoethyl] 2-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCC(=O)NCCNC(=O)COC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H21F3N2O4/c1-9(20)18-6-7-19-12(21)8-23-13(22)10-4-2-3-5-11(10)14(15,16)17/h10-11H,2-8H2,1H3,(H,18,20)(H,19,21)
InChIKeyHJDKFHPAVQCSNZ-UHFFFAOYSA-N
MW338.33 g/mol
LogP1.15
Rot. Bonds6

About [2-(2-acetamidoethylamino)-2-oxoethyl] 2-(trifluoromethyl)cyclohexane-1-carboxylate

[2-(2-acetamidoethylamino)-2-oxoethyl] 2-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 71887796) has the molecular formula C14H21F3N2O4 and a molecular weight of 338.33 g/mol. Its IUPAC name is [2-(2-acetamidoethylamino)-2-oxoethyl] 2-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-acetamidoethylamino)-2-oxoethyl] 2-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID71887796
Molecular FormulaC14H21F3N2O4
Molecular Weight338.33 g/mol
Exact Mass338.15
IUPAC Name[2-(2-acetamidoethylamino)-2-oxoethyl] 2-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCC(=O)NCCNC(=O)COC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H21F3N2O4/c1-9(20)18-6-7-19-12(21)8-23-13(22)10-4-2-3-5-11(10)14(15,16)17/h10-11H,2-8H2,1H3,(H,18,20)(H,19,21)
InChIKeyHJDKFHPAVQCSNZ-UHFFFAOYSA-N
XLogP1.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 129381648
trans-[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (1R,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 94402595
2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 4206055
methyl 2-hydroxy-3-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
CID 103879541
N-prop-2-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583697
N-(2-amino-2-hydroxyiminoethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622537
cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride
CID 45081770
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 55314858
N-(3-hydroxy-4-methoxybutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103877346
cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 42302869
ethyl 2-tert-butylcyclohexane-1-carboxylate
CID 67415687
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107845636

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetamidoethylamino)-2-oxoethyl] 2-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of [2-(2-acetamidoethylamino)-2-oxoethyl] 2-(trifluoromethyl)cyclohexane-1-carboxylate (CID 71887796) is [2-(2-acetamidoethylamino)-2-oxoethyl] 2-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-(2-acetamidoethylamino)-2-oxoethyl] 2-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-(2-acetamidoethylamino)-2-oxoethyl] 2-(trifluoromethyl)cyclohexane-1-carboxylate is CC(=O)NCCNC(=O)COC(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of [2-(2-acetamidoethylamino)-2-oxoethyl] 2-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is HJDKFHPAVQCSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O4/c1-9(20)18-6-7-19-12(21)8-23-13(22)10-4-2-3-5-11(10)14(15,16)17/h10-11H,2-8H2,1H3,(H,18,20)(H,19,21).
What are the key properties of [2-(2-acetamidoethylamino)-2-oxoethyl] 2-(trifluoromethyl)cyclohexane-1-carboxylate?
[2-(2-acetamidoethylamino)-2-oxoethyl] 2-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 338.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetamidoethylamino)-2-oxoethyl] 2-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 71887796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).