[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C19H22F3NO3 — CID 7690211

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCC1CCCCC1
InChIInChI=1S/C19H22F3NO3/c20-19(21,22)16-9-6-14(7-10-16)8-11-18(25)26-13-17(24)23-12-15-4-2-1-3-5-15/h6-11,15H,1-5,12-13H2,(H,23,24)/b11-8+
InChIKeyZSTBGSGMPXERKN-DHZHZOJOSA-N
MW369.38 g/mol
LogP3.96
Rot. Bonds6

About [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 7690211) has the molecular formula C19H22F3NO3 and a molecular weight of 369.38 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID7690211
Molecular FormulaC19H22F3NO3
Molecular Weight369.38 g/mol
Exact Mass369.16
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCC1CCCCC1
InChIInChI=1S/C19H22F3NO3/c20-19(21,22)16-9-6-14(7-10-16)8-11-18(25)26-13-17(24)23-12-15-4-2-1-3-5-15/h6-11,15H,1-5,12-13H2,(H,23,24)/b11-8+
InChIKeyZSTBGSGMPXERKN-DHZHZOJOSA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 7690211) is [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is ZSTBGSGMPXERKN-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H22F3NO3/c20-19(21,22)16-9-6-14(7-10-16)8-11-18(25)26-13-17(24)23-12-15-4-2-1-3-5-15/h6-11,15H,1-5,12-13H2,(H,23,24)/b11-8+.
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 369.38 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7690211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).