5,5-difluoro-4,4,6,7-tetramethyl-2,3-dihydrooxepine

C10H16F2O — CID 155002223

IUPAC5,5-difluoro-4,4,6,7-tetramethyl-2,3-dihydrooxepine
SMILESCC1=C(C)C(F)(F)C(C)(C)CCO1
InChIInChI=1S/C10H16F2O/c1-7-8(2)13-6-5-9(3,4)10(7,11)12/h5-6H2,1-4H3
InChIKeyXKJHRPRXPKCTLQ-UHFFFAOYSA-N
MW190.23 g/mol
LogP3.36
Rot. Bonds

About 5,5-difluoro-4,4,6,7-tetramethyl-2,3-dihydrooxepine

5,5-difluoro-4,4,6,7-tetramethyl-2,3-dihydrooxepine (PubChem CID 155002223) has the molecular formula C10H16F2O and a molecular weight of 190.23 g/mol. Its IUPAC name is 5,5-difluoro-4,4,6,7-tetramethyl-2,3-dihydrooxepine.

Molecular Properties

Compound Name5,5-difluoro-4,4,6,7-tetramethyl-2,3-dihydrooxepine
PubChem CID155002223
Molecular FormulaC10H16F2O
Molecular Weight190.23 g/mol
Exact Mass190.12
IUPAC Name5,5-difluoro-4,4,6,7-tetramethyl-2,3-dihydrooxepine
SMILESCC1=C(C)C(F)(F)C(C)(C)CCO1
InChIInChI=1S/C10H16F2O/c1-7-8(2)13-6-5-9(3,4)10(7,11)12/h5-6H2,1-4H3
InChIKeyXKJHRPRXPKCTLQ-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,5,6-Trimethyl-4-(trifluoromethyl)-2,3-dihydropyran
CID 67968794
4,4-Difluoro-5,6-di(propan-2-yl)-2,3-dihydropyran
CID 129266097
5,5-Difluoro-4,4-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine
CID 145281175
5,5-Difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine;ethane
CID 145281191
3,3,4,4,5,5-Hexafluoro-1-(6-methoxy-4-methylhexoxy)-2-methylcyclopentene
CID 176591338
5,5-Difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine
CID 145281192
5,6-Dimethyl-4,4-bis(trifluoromethyl)-2,3-dihydropyran
CID 162562247
5-ethyl-3,3-dimethyl-4-(2-methylbutan-2-yl)-2H-furan
CID 89007542
5,6-Ditert-butyl-4,4-dimethyl-2,3-dihydropyran
CID 177113729

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-4,4,6,7-tetramethyl-2,3-dihydrooxepine?
The IUPAC name of 5,5-difluoro-4,4,6,7-tetramethyl-2,3-dihydrooxepine (CID 155002223) is 5,5-difluoro-4,4,6,7-tetramethyl-2,3-dihydrooxepine.
What is the SMILES notation for 5,5-difluoro-4,4,6,7-tetramethyl-2,3-dihydrooxepine?
The canonical SMILES for 5,5-difluoro-4,4,6,7-tetramethyl-2,3-dihydrooxepine is CC1=C(C)C(F)(F)C(C)(C)CCO1.
What is the InChIKey of 5,5-difluoro-4,4,6,7-tetramethyl-2,3-dihydrooxepine?
The InChIKey is XKJHRPRXPKCTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O/c1-7-8(2)13-6-5-9(3,4)10(7,11)12/h5-6H2,1-4H3.
What are the key properties of 5,5-difluoro-4,4,6,7-tetramethyl-2,3-dihydrooxepine?
5,5-difluoro-4,4,6,7-tetramethyl-2,3-dihydrooxepine has a molecular weight of 190.23 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-4,4,6,7-tetramethyl-2,3-dihydrooxepine is sourced from PubChem (CID 155002223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).