2-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione

C16H21F3O3 — CID 172695538

IUPAC2-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCCCCCCCOCC(F)(F)F)=C1
InChIInChI=1S/C16H21F3O3/c17-16(18,19)12-22-10-6-4-2-1-3-5-7-13-11-14(20)8-9-15(13)21/h8-9,11H,1-7,10,12H2
InChIKeyCGRIFPWMTCMYEA-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.93
Rot. Bonds10

About 2-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione

2-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 172695538) has the molecular formula C16H21F3O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID172695538
Molecular FormulaC16H21F3O3
Molecular Weight318.33 g/mol
Exact Mass318.14
IUPAC Name2-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCCCCCCCOCC(F)(F)F)=C1
InChIInChI=1S/C16H21F3O3/c17-16(18,19)12-22-10-6-4-2-1-3-5-7-13-11-14(20)8-9-15(13)21/h8-9,11H,1-7,10,12H2
InChIKeyCGRIFPWMTCMYEA-UHFFFAOYSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,3,5-Trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione
CID 129252021
2,3,5-Trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione
CID 129252040
ethyl (E)-4,4-difluoro-9-oxodec-7-enoate
CID 146483700
2-[8-(2,2-Difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 147033652
Ethyl 4,4-difluoro-9-oxodec-7-enoate
CID 149774958
2-[10-(2,2-Difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 159089093
2,3,5-Trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione
CID 162201425
2,3,5-Trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[10-(2,2,2-trifluoroethoxy)decyl]cyclohexa-2,5-diene-1,4-dione
CID 162251941
3-[5-Oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate
CID 174707112
3-[3-(2,2,2-Trifluoroethoxy)propyl]cyclohex-2-en-1-one
CID 65171639
3-[3-(2,2,2-Trifluoroethoxy)propyl]cyclopent-2-en-1-one
CID 65174981
Ethyl 2,2-difluoro-2-(3-oxocyclohexen-1-yl)acetate
CID 101032471

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione (CID 172695538) is 2-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(CCCCCCCCOCC(F)(F)F)=C1.
What is the InChIKey of 2-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is CGRIFPWMTCMYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O3/c17-16(18,19)12-22-10-6-4-2-1-3-5-7-13-11-14(20)8-9-15(13)21/h8-9,11H,1-7,10,12H2.
What are the key properties of 2-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione?
2-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 318.33 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 172695538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).