(2S)-6,6-difluoro-2-(propan-2-yloxymethyl)-1,4-oxazepane

C9H17F2NO2 — CID 176863619

IUPAC(2S)-6,6-difluoro-2-(propan-2-yloxymethyl)-1,4-oxazepane
SMILESCC(C)OC[C@@H]1CNCC(F)(F)CO1
InChIInChI=1S/C9H17F2NO2/c1-7(2)13-4-8-3-12-5-9(10,11)6-14-8/h7-8,12H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyQLBAGSCKMYVWME-QMMMGPOBSA-N
MW209.24 g/mol
LogP1.04
Rot. Bonds3

About (2S)-6,6-difluoro-2-(propan-2-yloxymethyl)-1,4-oxazepane

(2S)-6,6-difluoro-2-(propan-2-yloxymethyl)-1,4-oxazepane (PubChem CID 176863619) has the molecular formula C9H17F2NO2 and a molecular weight of 209.24 g/mol. Its IUPAC name is (2S)-6,6-difluoro-2-(propan-2-yloxymethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(2S)-6,6-difluoro-2-(propan-2-yloxymethyl)-1,4-oxazepane
PubChem CID176863619
Molecular FormulaC9H17F2NO2
Molecular Weight209.24 g/mol
Exact Mass209.12
IUPAC Name(2S)-6,6-difluoro-2-(propan-2-yloxymethyl)-1,4-oxazepane
SMILESCC(C)OC[C@@H]1CNCC(F)(F)CO1
InChIInChI=1S/C9H17F2NO2/c1-7(2)13-4-8-3-12-5-9(10,11)6-14-8/h7-8,12H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyQLBAGSCKMYVWME-QMMMGPOBSA-N
XLogP1.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-diethyl-2-(propan-2-yloxymethyl)morpholine
CID 63988215
(2S)-5,5-dimethyl-2-(propan-2-yloxymethyl)-1,4-oxazepane
CID 176863622
(2R)-2-(propan-2-yloxymethyl)-1,4-oxazepane
CID 176863330
10-methyl-3-(propan-2-yloxymethyl)-4-oxa-1-azaspiro[5.5]undecane
CID 63988423
2-(propan-2-yloxymethyl)oxirane
CID 159998967
5-(1,1-difluoroethyl)-2-(propan-2-yloxymethyl)morpholine
CID 167664753
(2R,6S)-2-cyclopropyl-6-(propan-2-yloxymethyl)morpholine
CID 176863595
(2S,6S)-2-cyclopropyl-6-(propan-2-yloxymethyl)morpholine
CID 176863480
2-cyclopropyl-6-(propan-2-yloxymethyl)morpholine
CID 63988637
9-(methoxymethyl)-8-oxa-11-azaspiro[5.6]dodecane
CID 103968945
9-(ethoxymethyl)-8-oxa-11-azaspiro[5.6]dodecane
CID 103968922
2-[(6,6-dimethylmorpholin-2-yl)methoxy]propanenitrile
CID 114775428

Frequently Asked Questions

What is the IUPAC name of (2S)-6,6-difluoro-2-(propan-2-yloxymethyl)-1,4-oxazepane?
The IUPAC name of (2S)-6,6-difluoro-2-(propan-2-yloxymethyl)-1,4-oxazepane (CID 176863619) is (2S)-6,6-difluoro-2-(propan-2-yloxymethyl)-1,4-oxazepane.
What is the SMILES notation for (2S)-6,6-difluoro-2-(propan-2-yloxymethyl)-1,4-oxazepane?
The canonical SMILES for (2S)-6,6-difluoro-2-(propan-2-yloxymethyl)-1,4-oxazepane is CC(C)OC[C@@H]1CNCC(F)(F)CO1.
What is the InChIKey of (2S)-6,6-difluoro-2-(propan-2-yloxymethyl)-1,4-oxazepane?
The InChIKey is QLBAGSCKMYVWME-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17F2NO2/c1-7(2)13-4-8-3-12-5-9(10,11)6-14-8/h7-8,12H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-6,6-difluoro-2-(propan-2-yloxymethyl)-1,4-oxazepane?
(2S)-6,6-difluoro-2-(propan-2-yloxymethyl)-1,4-oxazepane has a molecular weight of 209.24 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6,6-difluoro-2-(propan-2-yloxymethyl)-1,4-oxazepane is sourced from PubChem (CID 176863619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).