[4-[benzyl-(2,2,2-trichloroacetyl)amino]cyclohexen-1-yl] acetate

C17H18Cl3NO3 — CID 15400110

IUPAC[4-[benzyl-(2,2,2-trichloroacetyl)amino]cyclohexen-1-yl] acetate
SMILESCC(=O)OC1=CCC(N(Cc2ccccc2)C(=O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C17H18Cl3NO3/c1-12(22)24-15-9-7-14(8-10-15)21(16(23)17(18,19)20)11-13-5-3-2-4-6-13/h2-6,9,14H,7-8,10-11H2,1H3
InChIKeyHVQYSUWKXLNBBN-UHFFFAOYSA-N
MW390.69 g/mol
LogP4.38
Rot. Bonds4

About [4-[benzyl-(2,2,2-trichloroacetyl)amino]cyclohexen-1-yl] acetate

[4-[benzyl-(2,2,2-trichloroacetyl)amino]cyclohexen-1-yl] acetate (PubChem CID 15400110) has the molecular formula C17H18Cl3NO3 and a molecular weight of 390.69 g/mol. Its IUPAC name is [4-[benzyl-(2,2,2-trichloroacetyl)amino]cyclohexen-1-yl] acetate.

Molecular Properties

Compound Name[4-[benzyl-(2,2,2-trichloroacetyl)amino]cyclohexen-1-yl] acetate
PubChem CID15400110
Molecular FormulaC17H18Cl3NO3
Molecular Weight390.69 g/mol
Exact Mass389.04
IUPAC Name[4-[benzyl-(2,2,2-trichloroacetyl)amino]cyclohexen-1-yl] acetate
SMILESCC(=O)OC1=CCC(N(Cc2ccccc2)C(=O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C17H18Cl3NO3/c1-12(22)24-15-9-7-14(8-10-15)21(16(23)17(18,19)20)11-13-5-3-2-4-6-13/h2-6,9,14H,7-8,10-11H2,1H3
InChIKeyHVQYSUWKXLNBBN-UHFFFAOYSA-N
XLogP4.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.69
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl(piperidin-4-yl)carbamic acid
CID 54298382
N-benzyl-N-tert-butyl-2,2,2-trichloroacetamide
CID 15830435
N-benzyl-2,2,2-trichloro-N-(cyclopenten-1-yl)acetamide
CID 100995756
N-benzyl-N-cyclopropyl-2-(4-fluorophenoxy)-2-methylpropanamide
CID 78845257
N-benzyl-N-(1-methylpyrrolidin-3-yl)acetamide
CID 23563457
N-benzyl-3-chloro-N-cyclopropyl-2-methylpropanamide
CID 55110663
N-benzyl-2-(butan-2-ylamino)-N-cyclopropylacetamide
CID 54925148
1-benzyl-1-cyclopropyl-3-ethylurea
CID 127578302
N-benzyl-N-cyclopropyl-2-piperidin-4-ylacetamide
CID 61030052
N-benzyl-N-cyclopropylprop-2-enamide
CID 43616578
benzyl-[(3S,4R)-3-methoxypiperidin-4-yl]carbamic acid
CID 168862112
ethyl 4-[benzyl(cyclopropyl)amino]-4-oxobutanoate
CID 60725115

Frequently Asked Questions

What is the IUPAC name of [4-[benzyl-(2,2,2-trichloroacetyl)amino]cyclohexen-1-yl] acetate?
The IUPAC name of [4-[benzyl-(2,2,2-trichloroacetyl)amino]cyclohexen-1-yl] acetate (CID 15400110) is [4-[benzyl-(2,2,2-trichloroacetyl)amino]cyclohexen-1-yl] acetate.
What is the SMILES notation for [4-[benzyl-(2,2,2-trichloroacetyl)amino]cyclohexen-1-yl] acetate?
The canonical SMILES for [4-[benzyl-(2,2,2-trichloroacetyl)amino]cyclohexen-1-yl] acetate is CC(=O)OC1=CCC(N(Cc2ccccc2)C(=O)C(Cl)(Cl)Cl)CC1.
What is the InChIKey of [4-[benzyl-(2,2,2-trichloroacetyl)amino]cyclohexen-1-yl] acetate?
The InChIKey is HVQYSUWKXLNBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3NO3/c1-12(22)24-15-9-7-14(8-10-15)21(16(23)17(18,19)20)11-13-5-3-2-4-6-13/h2-6,9,14H,7-8,10-11H2,1H3.
What are the key properties of [4-[benzyl-(2,2,2-trichloroacetyl)amino]cyclohexen-1-yl] acetate?
[4-[benzyl-(2,2,2-trichloroacetyl)amino]cyclohexen-1-yl] acetate has a molecular weight of 390.69 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzyl-(2,2,2-trichloroacetyl)amino]cyclohexen-1-yl] acetate is sourced from PubChem (CID 15400110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).