[2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate

C16H18F3NO4 — CID 7796501

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccc(OC(F)(F)F)cc1)NC1CCCCC1
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)24-13-8-6-11(7-9-13)15(22)23-10-14(21)20-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,20,21)
InChIKeyCEQZAUBWHWVTCR-UHFFFAOYSA-N
MW345.32 g/mol
LogP3.19
Rot. Bonds5

About [2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate

[2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate (PubChem CID 7796501) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
PubChem CID7796501
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccc(OC(F)(F)F)cc1)NC1CCCCC1
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)24-13-8-6-11(7-9-13)15(22)23-10-14(21)20-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,20,21)
InChIKeyCEQZAUBWHWVTCR-UHFFFAOYSA-N
XLogP3.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(cycloheptylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2376879
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7373516
[2-(cyclooctylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2432953
N-cyclohexyl-4-(trifluoromethoxy)benzamide
CID 53243010
[2-(cycloheptylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7541782
[2-(cyclopentylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 2680572
[2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2351080
[2-(cyclopentylamino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606533
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2634322
[2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744492
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
[2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
CID 41175982

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate (CID 7796501) is [2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate is O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is CEQZAUBWHWVTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c17-16(18,19)24-13-8-6-11(7-9-13)15(22)23-10-14(21)20-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,20,21).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
[2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 345.32 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 7796501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).