7,8,9,10-tetrafluoro-3,3-dimethyl-1,5-dihydrobenzo[h][2,4]benzodioxepine

C15H12F4O2 — CID 53472984

IUPAC7,8,9,10-tetrafluoro-3,3-dimethyl-1,5-dihydrobenzo[h][2,4]benzodioxepine
SMILESCC1(C)OCc2cc3c(F)c(F)c(F)c(F)c3cc2CO1
InChIInChI=1S/C15H12F4O2/c1-15(2)20-5-7-3-9-10(4-8(7)6-21-15)12(17)14(19)13(18)11(9)16/h3-4H,5-6H2,1-2H3
InChIKeyDIFOLPVTABBBQY-UHFFFAOYSA-N
MW300.25 g/mol
LogP4.18
Rot. Bonds

About 7,8,9,10-tetrafluoro-3,3-dimethyl-1,5-dihydrobenzo[h][2,4]benzodioxepine

7,8,9,10-tetrafluoro-3,3-dimethyl-1,5-dihydrobenzo[h][2,4]benzodioxepine (PubChem CID 53472984) has the molecular formula C15H12F4O2 and a molecular weight of 300.25 g/mol. Its IUPAC name is 7,8,9,10-tetrafluoro-3,3-dimethyl-1,5-dihydrobenzo[h][2,4]benzodioxepine.

Molecular Properties

Compound Name7,8,9,10-tetrafluoro-3,3-dimethyl-1,5-dihydrobenzo[h][2,4]benzodioxepine
PubChem CID53472984
Molecular FormulaC15H12F4O2
Molecular Weight300.25 g/mol
Exact Mass300.08
IUPAC Name7,8,9,10-tetrafluoro-3,3-dimethyl-1,5-dihydrobenzo[h][2,4]benzodioxepine
SMILESCC1(C)OCc2cc3c(F)c(F)c(F)c(F)c3cc2CO1
InChIInChI=1S/C15H12F4O2/c1-15(2)20-5-7-3-9-10(4-8(7)6-21-15)12(17)14(19)13(18)11(9)16/h3-4H,5-6H2,1-2H3
InChIKeyDIFOLPVTABBBQY-UHFFFAOYSA-N
XLogP4.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(Naphthalen-2-yl)-1,3-dioxane
CID 297642
2-(3,3-Difluoro-1-methoxypropyl)naphthalene
CID 132514348
2-(Trifluoromethoxymethyl)naphthalene
CID 23627160
2-(Dimethoxymethyl)naphthalene
CID 11447004
4-Ethyl-2-(2-naphthyl)-2-vinyl-1,3-dioxolane
CID 383349
2-[2,2-Difluoro-1-(2-methoxyethoxymethoxy)ethenyl]naphthalene
CID 56837743
6-Fluoro-1,2-dimethoxy-1,2-dihydrophenanthrene
CID 129852106
2-(5,6,7,8-Tetrafluorophenanthren-1-yl)-1,3-dioxolane
CID 172880341
(3-Fluoro-1-naphthalen-2-ylpropyl) 2-fluoroacetate
CID 177853350
2-[4-(Fluoromethyl)naphthalen-1-yl]-1,3-dioxolane
CID 177853389
2-(Ethoxymethyl)naphthalene
CID 11063138
2-Methyl-2-(naphthalen-2-yl)-1,3-dioxolane
CID 12494640

Frequently Asked Questions

What is the IUPAC name of 7,8,9,10-tetrafluoro-3,3-dimethyl-1,5-dihydrobenzo[h][2,4]benzodioxepine?
The IUPAC name of 7,8,9,10-tetrafluoro-3,3-dimethyl-1,5-dihydrobenzo[h][2,4]benzodioxepine (CID 53472984) is 7,8,9,10-tetrafluoro-3,3-dimethyl-1,5-dihydrobenzo[h][2,4]benzodioxepine.
What is the SMILES notation for 7,8,9,10-tetrafluoro-3,3-dimethyl-1,5-dihydrobenzo[h][2,4]benzodioxepine?
The canonical SMILES for 7,8,9,10-tetrafluoro-3,3-dimethyl-1,5-dihydrobenzo[h][2,4]benzodioxepine is CC1(C)OCc2cc3c(F)c(F)c(F)c(F)c3cc2CO1.
What is the InChIKey of 7,8,9,10-tetrafluoro-3,3-dimethyl-1,5-dihydrobenzo[h][2,4]benzodioxepine?
The InChIKey is DIFOLPVTABBBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4O2/c1-15(2)20-5-7-3-9-10(4-8(7)6-21-15)12(17)14(19)13(18)11(9)16/h3-4H,5-6H2,1-2H3.
What are the key properties of 7,8,9,10-tetrafluoro-3,3-dimethyl-1,5-dihydrobenzo[h][2,4]benzodioxepine?
7,8,9,10-tetrafluoro-3,3-dimethyl-1,5-dihydrobenzo[h][2,4]benzodioxepine has a molecular weight of 300.25 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9,10-tetrafluoro-3,3-dimethyl-1,5-dihydrobenzo[h][2,4]benzodioxepine is sourced from PubChem (CID 53472984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).