1,1,1,3,3,3-hexafluoro-2-[(1S)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]propan-2-ol

C13H18F6O — CID 122674579

IUPAC1,1,1,3,3,3-hexafluoro-2-[(1S)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]propan-2-ol
SMILESC[C@H]1CCC2CC(C(O)(C(F)(F)F)C(F)(F)F)CCC21
InChIInChI=1S/C13H18F6O/c1-7-2-3-8-6-9(4-5-10(7)8)11(20,12(14,15)16)13(17,18)19/h7-10,20H,2-6H2,1H3/t7-,8?,9?,10?/m0/s1
InChIKeyJFZRDVVSEQLQFQ-KJTVYLTBSA-N
MW304.27 g/mol
LogP4.30
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoro-2-[(1S)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[(1S)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]propan-2-ol (PubChem CID 122674579) has the molecular formula C13H18F6O and a molecular weight of 304.27 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[(1S)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[(1S)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]propan-2-ol
PubChem CID122674579
Molecular FormulaC13H18F6O
Molecular Weight304.27 g/mol
Exact Mass304.13
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[(1S)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]propan-2-ol
SMILESC[C@H]1CCC2CC(C(O)(C(F)(F)F)C(F)(F)F)CCC21
InChIInChI=1S/C13H18F6O/c1-7-2-3-8-6-9(4-5-10(7)8)11(20,12(14,15)16)13(17,18)19/h7-10,20H,2-6H2,1H3/t7-,8?,9?,10?/m0/s1
InChIKeyJFZRDVVSEQLQFQ-KJTVYLTBSA-N
XLogP4.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1,1,1,3,3,3-hexafluoro-2-[(1S)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]propan-2-ol with MolForge

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Related Compounds

2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 88585675
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
(1S,2S)-2-methylbicyclo[3.1.0]hexane
CID 154518403
(2S)-2-methylbicyclo[2.2.0]hexane
CID 174068638
7-methyltricyclo[4.3.1.03,10]decane
CID 147439470
1,1,1,3,3,3-hexafluoro-2-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)propan-2-ol
CID 134224504
2-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-[3,5-bis[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]cyclohexyl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,4-dimethylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2,4-difluoro-3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 159263241
5-[1,1-bis(4,5-dimethylcycloheptyl)-2,2,2-trifluoroethyl]-1,2-dimethylcycloheptane
CID 70974200
1,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 54398064
1,1,1,3,3,3-hexafluoro-2-[4-(3-methylbutan-2-yl)cyclohexyl]propan-2-ol
CID 154539198
4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane
CID 167048717
1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1-trifluoropropan-2-yl)cyclohexyl]propan-2-ol
CID 89383559

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[(1S)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[(1S)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]propan-2-ol (CID 122674579) is 1,1,1,3,3,3-hexafluoro-2-[(1S)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[(1S)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[(1S)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]propan-2-ol is C[C@H]1CCC2CC(C(O)(C(F)(F)F)C(F)(F)F)CCC21.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[(1S)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]propan-2-ol?
The InChIKey is JFZRDVVSEQLQFQ-KJTVYLTBSA-N. The full InChI is InChI=1S/C13H18F6O/c1-7-2-3-8-6-9(4-5-10(7)8)11(20,12(14,15)16)13(17,18)19/h7-10,20H,2-6H2,1H3/t7-,8?,9?,10?/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[(1S)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[(1S)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]propan-2-ol has a molecular weight of 304.27 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[(1S)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]propan-2-ol is sourced from PubChem (CID 122674579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).