2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol

C12H14F2O3 — CID 113435258

IUPAC2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
SMILESCC1COc2ccc(C(O)C(F)F)cc2OC1
InChIInChI=1S/C12H14F2O3/c1-7-5-16-9-3-2-8(11(15)12(13)14)4-10(9)17-6-7/h2-4,7,11-12,15H,5-6H2,1H3
InChIKeyQPQZJLAGTZQROG-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.39
Rot. Bonds2

About 2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol

2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (PubChem CID 113435258) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is 2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol.

Molecular Properties

Compound Name2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
PubChem CID113435258
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
SMILESCC1COc2ccc(C(O)C(F)F)cc2OC1
InChIInChI=1S/C12H14F2O3/c1-7-5-16-9-3-2-8(11(15)12(13)14)4-10(9)17-6-7/h2-4,7,11-12,15H,5-6H2,1H3
InChIKeyQPQZJLAGTZQROG-UHFFFAOYSA-N
XLogP2.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 79659836
(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107002531
(4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
CID 114207334
(2,2-dimethylcyclopentyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107181761
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 107001257
(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine
CID 114820265
7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 114826996
7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 106828574
3-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-1-amine
CID 114874488
7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 107964826
7-[bromo-(2-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 79763081

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The IUPAC name of 2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (CID 113435258) is 2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol.
What is the SMILES notation for 2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The canonical SMILES for 2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol is CC1COc2ccc(C(O)C(F)F)cc2OC1.
What is the InChIKey of 2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The InChIKey is QPQZJLAGTZQROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3/c1-7-5-16-9-3-2-8(11(15)12(13)14)4-10(9)17-6-7/h2-4,7,11-12,15H,5-6H2,1H3.
What are the key properties of 2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol has a molecular weight of 244.24 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol is sourced from PubChem (CID 113435258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).