8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane

C20H34F6O — CID 91137531

IUPAC8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane
SMILESCC(C)C.OC(CCCCCCC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H24F6O.C4H10/c17-15(18,19)14(23,16(20,21)22)8-4-2-1-3-5-12-9-11-6-7-13(12)10-11;1-4(2)3/h11-13,23H,1-10H2;4H,1-3H3
InChIKeySPHNQEFQLVGSGA-UHFFFAOYSA-N
MW404.48 g/mol
LogP7.28
Rot. Bonds7

About 8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane

8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane (PubChem CID 91137531) has the molecular formula C20H34F6O and a molecular weight of 404.48 g/mol. Its IUPAC name is 8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane.

Molecular Properties

Compound Name8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane
PubChem CID91137531
Molecular FormulaC20H34F6O
Molecular Weight404.48 g/mol
Exact Mass404.25
IUPAC Name8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane
SMILESCC(C)C.OC(CCCCCCC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H24F6O.C4H10/c17-15(18,19)14(23,16(20,21)22)8-4-2-1-3-5-12-9-11-6-7-13(12)10-11;1-4(2)3/h11-13,23H,1-10H2;4H,1-3H3
InChIKeySPHNQEFQLVGSGA-UHFFFAOYSA-N
XLogP7.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid
CID 70477145
(1S,2S,4S)-2-butylbicyclo[2.2.1]heptane
CID 177495846
(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
2-(2-bicyclo[2.2.2]octanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 59709606
1-(2-bicyclo[2.2.1]heptanyl)-2,3-dimethylbutan-2-ol
CID 79558507
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
CID 157252654
2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane
CID 79550170
2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid
CID 90957271
N-[3-(2-bicyclo[2.2.1]heptanyl)propyl]-2-methylpropan-2-amine
CID 79563092
6-(2-bicyclo[2.2.1]heptanyl)-N,2-dimethylhexan-3-amine
CID 79550883
(2S)-2-propylbicyclo[2.2.1]heptane
CID 143719109
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 14043124

Frequently Asked Questions

What is the IUPAC name of 8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane?
The IUPAC name of 8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane (CID 91137531) is 8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane.
What is the SMILES notation for 8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane?
The canonical SMILES for 8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane is CC(C)C.OC(CCCCCCC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane?
The InChIKey is SPHNQEFQLVGSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F6O.C4H10/c17-15(18,19)14(23,16(20,21)22)8-4-2-1-3-5-12-9-11-6-7-13(12)10-11;1-4(2)3/h11-13,23H,1-10H2;4H,1-3H3.
What are the key properties of 8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane?
8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane has a molecular weight of 404.48 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane is sourced from PubChem (CID 91137531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).