1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol

C12H14F6O — CID 162591064

IUPAC1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol
SMILESC[C@@]1(CC(O)(C(F)(F)F)C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C12H14F6O/c1-9(5-7-2-3-8(9)4-7)6-10(19,11(13,14)15)12(16,17)18/h2-3,7-8,19H,4-6H2,1H3/t7?,8?,9-/m0/s1
InChIKeyWAPGZNWGEOCRAA-HACHORDNSA-N
MW288.23 g/mol
LogP3.83
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol (PubChem CID 162591064) has the molecular formula C12H14F6O and a molecular weight of 288.23 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol
PubChem CID162591064
Molecular FormulaC12H14F6O
Molecular Weight288.23 g/mol
Exact Mass288.09
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol
SMILESC[C@@]1(CC(O)(C(F)(F)F)C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C12H14F6O/c1-9(5-7-2-3-8(9)4-7)6-10(19,11(13,14)15)12(16,17)18/h2-3,7-8,19H,4-6H2,1H3/t7?,8?,9-/m0/s1
InChIKeyWAPGZNWGEOCRAA-HACHORDNSA-N
XLogP3.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol (CID 162591064) is 1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol is C[C@@]1(CC(O)(C(F)(F)F)C(F)(F)F)CC2C=CC1C2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol?
The InChIKey is WAPGZNWGEOCRAA-HACHORDNSA-N. The full InChI is InChI=1S/C12H14F6O/c1-9(5-7-2-3-8(9)4-7)6-10(19,11(13,14)15)12(16,17)18/h2-3,7-8,19H,4-6H2,1H3/t7?,8?,9-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol has a molecular weight of 288.23 g/mol, XLogP of 3.83, 2 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-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol is sourced from PubChem (CID 162591064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).