4-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacene

C13H14F2O — CID 171472859

IUPAC4-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacene
SMILESFC(F)Oc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C13H14F2O/c14-13(15)16-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12/h7,13H,1-6H2
InChIKeyOHGSCSXZILOVIW-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.27
Rot. Bonds2

About 4-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacene

4-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacene (PubChem CID 171472859) has the molecular formula C13H14F2O and a molecular weight of 224.25 g/mol. Its IUPAC name is 4-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacene.

Molecular Properties

Compound Name4-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacene
PubChem CID171472859
Molecular FormulaC13H14F2O
Molecular Weight224.25 g/mol
Exact Mass224.10
IUPAC Name4-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacene
SMILESFC(F)Oc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C13H14F2O/c14-13(15)16-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12/h7,13H,1-6H2
InChIKeyOHGSCSXZILOVIW-UHFFFAOYSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacene?
The IUPAC name of 4-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacene (CID 171472859) is 4-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacene.
What is the SMILES notation for 4-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacene?
The canonical SMILES for 4-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacene is FC(F)Oc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 4-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacene?
The InChIKey is OHGSCSXZILOVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O/c14-13(15)16-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12/h7,13H,1-6H2.
What are the key properties of 4-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacene?
4-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacene has a molecular weight of 224.25 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacene is sourced from PubChem (CID 171472859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).