2-chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone

C16H16ClF3N2O2 — CID 134802407

IUPAC2-chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
SMILESO=C(CCl)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C16H16ClF3N2O2/c17-10-14(23)22-6-4-15(5-7-22)9-13(21-24-15)11-2-1-3-12(8-11)16(18,19)20/h1-3,8H,4-7,9-10H2
InChIKeyHFROGTRZFZOJIP-UHFFFAOYSA-N
MW360.76 g/mol
LogP3.43
Rot. Bonds2

About 2-chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone

2-chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone (PubChem CID 134802407) has the molecular formula C16H16ClF3N2O2 and a molecular weight of 360.76 g/mol. Its IUPAC name is 2-chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
PubChem CID134802407
Molecular FormulaC16H16ClF3N2O2
Molecular Weight360.76 g/mol
Exact Mass360.09
IUPAC Name2-chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
SMILESO=C(CCl)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C16H16ClF3N2O2/c17-10-14(23)22-6-4-15(5-7-22)9-13(21-24-15)11-2-1-3-12(8-11)16(18,19)20/h1-3,8H,4-7,9-10H2
InChIKeyHFROGTRZFZOJIP-UHFFFAOYSA-N
XLogP3.43
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sMARt-420
CID 75593322
2-Phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
CID 134800806
N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 134801630
Cyclopropyl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134801980
Cyclopentyl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134803523
1-[3-[3-(Trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
CID 134801355
2,2-Dimethyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propan-1-one
CID 134803318
Methyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
CID 134803806
1-(3-Phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone
CID 134787893
1-(3-Benzyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone
CID 134790342
1-(3-Phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 69279860
1-(3-Phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 69323083

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone (CID 134802407) is 2-chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone is O=C(CCl)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2.
What is the InChIKey of 2-chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
The InChIKey is HFROGTRZFZOJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O2/c17-10-14(23)22-6-4-15(5-7-22)9-13(21-24-15)11-2-1-3-12(8-11)16(18,19)20/h1-3,8H,4-7,9-10H2.
What are the key properties of 2-chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
2-chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone has a molecular weight of 360.76 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone is sourced from PubChem (CID 134802407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).