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

C17H20F3NO4 — CID 7373516

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccc(OC(F)(F)F)cc1)NCC1CCCCC1
InChIInChI=1S/C17H20F3NO4/c18-17(19,20)25-14-8-6-13(7-9-14)16(23)24-11-15(22)21-10-12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,21,22)
InChIKeyHVQVHWYWXIGAJQ-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.44
Rot. Bonds6

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

[2-(cyclohexylmethylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate (PubChem CID 7373516) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
PubChem CID7373516
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccc(OC(F)(F)F)cc1)NCC1CCCCC1
InChIInChI=1S/C17H20F3NO4/c18-17(19,20)25-14-8-6-13(7-9-14)16(23)24-11-15(22)21-10-12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,21,22)
InChIKeyHVQVHWYWXIGAJQ-UHFFFAOYSA-N
XLogP3.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796501
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2603569
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate
CID 8612564
[2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2353376
[2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580285
[2-(cyclopropylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 30534008
[2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 134016562
N-cycloheptyl-N-methyl-4-(trifluoromethoxy)benzamide
CID 55469129
cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182
N-(cyclohexylmethyl)-2-(4-propanoylphenoxy)acetamide
CID 78760578
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-chlorobenzoate
CID 2444631
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 2347107

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate (CID 7373516) is [2-(cyclohexylmethylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate is O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is HVQVHWYWXIGAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO4/c18-17(19,20)25-14-8-6-13(7-9-14)16(23)24-11-15(22)21-10-12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,21,22).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 359.34 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 7373516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).