7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

C13H16F6O2 — CID 88586098

IUPAC7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESO=C1CCC2CCC(C(O)(C(F)(F)F)C(F)(F)F)CC2C1
InChIInChI=1S/C13H16F6O2/c14-12(15,16)11(21,13(17,18)19)9-3-1-7-2-4-10(20)6-8(7)5-9/h7-9,21H,1-6H2
InChIKeyDUGWTMSYCWEQEQ-UHFFFAOYSA-N
MW318.26 g/mol
LogP3.63
Rot. Bonds1

About 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (PubChem CID 88586098) has the molecular formula C13H16F6O2 and a molecular weight of 318.26 g/mol. Its IUPAC name is 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
PubChem CID88586098
Molecular FormulaC13H16F6O2
Molecular Weight318.26 g/mol
Exact Mass318.11
IUPAC Name7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESO=C1CCC2CCC(C(O)(C(F)(F)F)C(F)(F)F)CC2C1
InChIInChI=1S/C13H16F6O2/c14-12(15,16)11(21,13(17,18)19)9-3-1-7-2-4-10(20)6-8(7)5-9/h7-9,21H,1-6H2
InChIKeyDUGWTMSYCWEQEQ-UHFFFAOYSA-N
XLogP3.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The IUPAC name of 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (CID 88586098) is 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.
What is the SMILES notation for 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The canonical SMILES for 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is O=C1CCC2CCC(C(O)(C(F)(F)F)C(F)(F)F)CC2C1.
What is the InChIKey of 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The InChIKey is DUGWTMSYCWEQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6O2/c14-12(15,16)11(21,13(17,18)19)9-3-1-7-2-4-10(20)6-8(7)5-9/h7-9,21H,1-6H2.
What are the key properties of 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one has a molecular weight of 318.26 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is sourced from PubChem (CID 88586098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).