2,2,3-trifluoro-3-(trifluoromethyl)-4,5-dihydrooxepine

C7H6F6O — CID 154360243

IUPAC2,2,3-trifluoro-3-(trifluoromethyl)-4,5-dihydrooxepine
SMILESFC(F)(F)C1(F)CCC=COC1(F)F
InChIInChI=1S/C7H6F6O/c8-5(6(9,10)11)3-1-2-4-14-7(5,12)13/h2,4H,1,3H2
InChIKeyULCODHKQRYPMNS-UHFFFAOYSA-N
MW220.11 g/mol
LogP3.17
Rot. Bonds

About 2,2,3-trifluoro-3-(trifluoromethyl)-4,5-dihydrooxepine

2,2,3-trifluoro-3-(trifluoromethyl)-4,5-dihydrooxepine (PubChem CID 154360243) has the molecular formula C7H6F6O and a molecular weight of 220.11 g/mol. Its IUPAC name is 2,2,3-trifluoro-3-(trifluoromethyl)-4,5-dihydrooxepine.

Molecular Properties

Compound Name2,2,3-trifluoro-3-(trifluoromethyl)-4,5-dihydrooxepine
PubChem CID154360243
Molecular FormulaC7H6F6O
Molecular Weight220.11 g/mol
Exact Mass220.03
IUPAC Name2,2,3-trifluoro-3-(trifluoromethyl)-4,5-dihydrooxepine
SMILESFC(F)(F)C1(F)CCC=COC1(F)F
InChIInChI=1S/C7H6F6O/c8-5(6(9,10)11)3-1-2-4-14-7(5,12)13/h2,4H,1,3H2
InChIKeyULCODHKQRYPMNS-UHFFFAOYSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.11
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2-bis(trifluoromethyl)-3H-furan
CID 59259642
2-(2,2-dimethylpropyl)-2-methyl-3,4-dihydropyran
CID 154092606
(2R)-2-methyl-3,4-dihydropyran-2-carboxylic acid
CID 121475933
5,5-difluorocycloheptene;ethane
CID 178087768
2-formyl-3,4-dihydropyran-2-carboxylic acid
CID 18955221
tert-butyl-[(2-ethyl-3,4-dihydropyran-2-yl)methoxy]-dimethylsilane
CID 58063687
(2Z,7Z)-6,6-dimethyl-4,5-dihydrooxocine
CID 163995219
2-benzyl-2-[(2-benzyl-3,4-dihydropyran-2-yl)oxy]-3,4-dihydropyran
CID 67843739
2,2,3-trifluoro-3-(trifluoromethyl)thiolane 1,1-dioxide
CID 87128772
2,2,3,3,5,6-hexafluoro-5,6-bis(trifluoromethyl)-1,4-dioxane
CID 54145359
spiro[4.6]undeca-2,8-diene
CID 123157263
ethane;spiro[3.5]non-7-ene
CID 144945784

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trifluoro-3-(trifluoromethyl)-4,5-dihydrooxepine?
The IUPAC name of 2,2,3-trifluoro-3-(trifluoromethyl)-4,5-dihydrooxepine (CID 154360243) is 2,2,3-trifluoro-3-(trifluoromethyl)-4,5-dihydrooxepine.
What is the SMILES notation for 2,2,3-trifluoro-3-(trifluoromethyl)-4,5-dihydrooxepine?
The canonical SMILES for 2,2,3-trifluoro-3-(trifluoromethyl)-4,5-dihydrooxepine is FC(F)(F)C1(F)CCC=COC1(F)F.
What is the InChIKey of 2,2,3-trifluoro-3-(trifluoromethyl)-4,5-dihydrooxepine?
The InChIKey is ULCODHKQRYPMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F6O/c8-5(6(9,10)11)3-1-2-4-14-7(5,12)13/h2,4H,1,3H2.
What are the key properties of 2,2,3-trifluoro-3-(trifluoromethyl)-4,5-dihydrooxepine?
2,2,3-trifluoro-3-(trifluoromethyl)-4,5-dihydrooxepine has a molecular weight of 220.11 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trifluoro-3-(trifluoromethyl)-4,5-dihydrooxepine is sourced from PubChem (CID 154360243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).