2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(difluoromethoxy)thiophen-2-yl]methanone

C14H17F2NO3S — CID 122136981

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(difluoromethoxy)thiophen-2-yl]methanone
SMILESO=C(c1sccc1OC(F)F)N1CCOC2CCCCC21
InChIInChI=1S/C14H17F2NO3S/c15-14(16)20-11-5-8-21-12(11)13(18)17-6-7-19-10-4-2-1-3-9(10)17/h5,8-10,14H,1-4,6-7H2
InChIKeyFHBAWQSGQWJVCI-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.13
Rot. Bonds3

About 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(difluoromethoxy)thiophen-2-yl]methanone

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(difluoromethoxy)thiophen-2-yl]methanone (PubChem CID 122136981) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(difluoromethoxy)thiophen-2-yl]methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(difluoromethoxy)thiophen-2-yl]methanone
PubChem CID122136981
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(difluoromethoxy)thiophen-2-yl]methanone
SMILESO=C(c1sccc1OC(F)F)N1CCOC2CCCCC21
InChIInChI=1S/C14H17F2NO3S/c15-14(16)20-11-5-8-21-12(11)13(18)17-6-7-19-10-4-2-1-3-9(10)17/h5,8-10,14H,1-4,6-7H2
InChIKeyFHBAWQSGQWJVCI-UHFFFAOYSA-N
XLogP3.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(difluoromethoxy)thiophen-2-yl]methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(difluoromethoxy)thiophen-2-yl]methanone (CID 122136981) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(difluoromethoxy)thiophen-2-yl]methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(difluoromethoxy)thiophen-2-yl]methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(difluoromethoxy)thiophen-2-yl]methanone is O=C(c1sccc1OC(F)F)N1CCOC2CCCCC21.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(difluoromethoxy)thiophen-2-yl]methanone?
The InChIKey is FHBAWQSGQWJVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c15-14(16)20-11-5-8-21-12(11)13(18)17-6-7-19-10-4-2-1-3-9(10)17/h5,8-10,14H,1-4,6-7H2.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(difluoromethoxy)thiophen-2-yl]methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(difluoromethoxy)thiophen-2-yl]methanone has a molecular weight of 317.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(difluoromethoxy)thiophen-2-yl]methanone is sourced from PubChem (CID 122136981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).