2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate

C18H29F5O3 — CID 91160976

IUPAC2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC.OC(CC1CC2CCC1C2)(C(F)F)C(F)(F)F
InChIInChI=1S/C11H15F5O.C7H14O2/c12-9(13)10(17,11(14,15)16)5-8-4-6-1-2-7(8)3-6;1-5-7(2,3)6(8)9-4/h6-9,17H,1-5H2;5H2,1-4H3
InChIKeyDYORZONJNVHEGP-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.97
Rot. Bonds5

About 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate

2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate (PubChem CID 91160976) has the molecular formula C18H29F5O3 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate
PubChem CID91160976
Molecular FormulaC18H29F5O3
Molecular Weight388.42 g/mol
Exact Mass388.20
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC.OC(CC1CC2CCC1C2)(C(F)F)C(F)(F)F
InChIInChI=1S/C11H15F5O.C7H14O2/c12-9(13)10(17,11(14,15)16)5-8-4-6-1-2-7(8)3-6;1-5-7(2,3)6(8)9-4/h6-9,17H,1-5H2;5H2,1-4H3
InChIKeyDYORZONJNVHEGP-UHFFFAOYSA-N
XLogP4.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

bis(2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 157372663
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate
CID 123908003
bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 123252192
methyl 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2,2-dimethylpropanoate
CID 79623458
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate
CID 161154824
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl propanoate;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane;[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] propanoate
CID 160693996
2-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylbutanoic acid
CID 78948127
(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal
CID 124526830
ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate
CID 102639370
1-(2-bicyclo[2.2.1]heptanyl)-2,3-dimethylbutan-2-ol
CID 79558507
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbutan-1-ol
CID 79550101
1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 91598857

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate (CID 91160976) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC.OC(CC1CC2CCC1C2)(C(F)F)C(F)(F)F.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate?
The InChIKey is DYORZONJNVHEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F5O.C7H14O2/c12-9(13)10(17,11(14,15)16)5-8-4-6-1-2-7(8)3-6;1-5-7(2,3)6(8)9-4/h6-9,17H,1-5H2;5H2,1-4H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate?
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate has a molecular weight of 388.42 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 91160976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).