N-[2-(2-chlorophenyl)ethyl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

C21H19ClF3NO2 — CID 67039027

IUPACN-[2-(2-chlorophenyl)ethyl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESO=C(C=C1CCCOc2cc(C(F)(F)F)ccc21)NCCc1ccccc1Cl
InChIInChI=1S/C21H19ClF3NO2/c22-18-6-2-1-4-14(18)9-10-26-20(27)12-15-5-3-11-28-19-13-16(21(23,24)25)7-8-17(15)19/h1-2,4,6-8,12-13H,3,5,9-11H2,(H,26,27)
InChIKeyPJDCSAKDCCJVRN-UHFFFAOYSA-N
MW409.84 g/mol
LogP5.27
Rot. Bonds4

About N-[2-(2-chlorophenyl)ethyl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

N-[2-(2-chlorophenyl)ethyl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 67039027) has the molecular formula C21H19ClF3NO2 and a molecular weight of 409.84 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
PubChem CID67039027
Molecular FormulaC21H19ClF3NO2
Molecular Weight409.84 g/mol
Exact Mass409.11
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESO=C(C=C1CCCOc2cc(C(F)(F)F)ccc21)NCCc1ccccc1Cl
InChIInChI=1S/C21H19ClF3NO2/c22-18-6-2-1-4-14(18)9-10-26-20(27)12-15-5-3-11-28-19-13-16(21(23,24)25)7-8-17(15)19/h1-2,4,6-8,12-13H,3,5,9-11H2,(H,26,27)
InChIKeyPJDCSAKDCCJVRN-UHFFFAOYSA-N
XLogP5.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.84
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[2-(2-chlorophenyl)ethyl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 67039027) is N-[2-(2-chlorophenyl)ethyl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is O=C(C=C1CCCOc2cc(C(F)(F)F)ccc21)NCCc1ccccc1Cl.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The InChIKey is PJDCSAKDCCJVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NO2/c22-18-6-2-1-4-14(18)9-10-26-20(27)12-15-5-3-11-28-19-13-16(21(23,24)25)7-8-17(15)19/h1-2,4,6-8,12-13H,3,5,9-11H2,(H,26,27).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
N-[2-(2-chlorophenyl)ethyl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 409.84 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 67039027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).