1-[7-(trifluoromethyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]prop-2-en-1-one

C13H12F3NO2 — CID 166415801

IUPAC1-[7-(trifluoromethyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H12F3NO2/c1-2-12(18)17-5-6-19-8-9-7-10(13(14,15)16)3-4-11(9)17/h2-4,7H,1,5-6,8H2
InChIKeyVOZYUDHKLMYWLE-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.75
Rot. Bonds1

About 1-[7-(trifluoromethyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]prop-2-en-1-one

1-[7-(trifluoromethyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]prop-2-en-1-one (PubChem CID 166415801) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-[7-(trifluoromethyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-(trifluoromethyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]prop-2-en-1-one
PubChem CID166415801
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name1-[7-(trifluoromethyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H12F3NO2/c1-2-12(18)17-5-6-19-8-9-7-10(13(14,15)16)3-4-11(9)17/h2-4,7H,1,5-6,8H2
InChIKeyVOZYUDHKLMYWLE-UHFFFAOYSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 31841014
hept-1-en-3-one;4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine
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2-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 69272412
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1-methyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1-prop-2-enylurea
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N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 146131067
N-(cyclopropylmethyl)-1-prop-2-enoyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide
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(4-fluorophenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 1-[7-(trifluoromethyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-(trifluoromethyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]prop-2-en-1-one (CID 166415801) is 1-[7-(trifluoromethyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-(trifluoromethyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-(trifluoromethyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCOCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-[7-(trifluoromethyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]prop-2-en-1-one?
The InChIKey is VOZYUDHKLMYWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-2-12(18)17-5-6-19-8-9-7-10(13(14,15)16)3-4-11(9)17/h2-4,7H,1,5-6,8H2.
What are the key properties of 1-[7-(trifluoromethyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]prop-2-en-1-one?
1-[7-(trifluoromethyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]prop-2-en-1-one has a molecular weight of 271.24 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(trifluoromethyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166415801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).