2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol

C13H14F4O3 — CID 79659836

IUPAC2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
SMILESCC1COc2ccc(C(O)C(F)(F)C(F)F)cc2OC1
InChIInChI=1S/C13H14F4O3/c1-7-5-19-9-3-2-8(4-10(9)20-6-7)11(18)13(16,17)12(14)15/h2-4,7,11-12,18H,5-6H2,1H3
InChIKeyHFJZURFZWWHDDV-UHFFFAOYSA-N
MW294.24 g/mol
LogP3.03
Rot. Bonds3

About 2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol

2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol (PubChem CID 79659836) has the molecular formula C13H14F4O3 and a molecular weight of 294.24 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
PubChem CID79659836
Molecular FormulaC13H14F4O3
Molecular Weight294.24 g/mol
Exact Mass294.09
IUPAC Name2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
SMILESCC1COc2ccc(C(O)C(F)(F)C(F)F)cc2OC1
InChIInChI=1S/C13H14F4O3/c1-7-5-19-9-3-2-8(4-10(9)20-6-7)11(18)13(16,17)12(14)15/h2-4,7,11-12,18H,5-6H2,1H3
InChIKeyHFJZURFZWWHDDV-UHFFFAOYSA-N
XLogP3.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol?
The IUPAC name of 2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol (CID 79659836) is 2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol.
What is the SMILES notation for 2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol?
The canonical SMILES for 2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol is CC1COc2ccc(C(O)C(F)(F)C(F)F)cc2OC1.
What is the InChIKey of 2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol?
The InChIKey is HFJZURFZWWHDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O3/c1-7-5-19-9-3-2-8(4-10(9)20-6-7)11(18)13(16,17)12(14)15/h2-4,7,11-12,18H,5-6H2,1H3.
What are the key properties of 2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol?
2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol has a molecular weight of 294.24 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol is sourced from PubChem (CID 79659836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).