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

C29H43F15O5 — CID 160693996

IUPAC3-(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
SMILESCC(O)(CC1CC2CCC1C2)C(F)(F)F.CCC(=O)OC.CCC(=O)OCC(C)(C(F)(F)F)C(F)(F)F.CCC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H17F3O.C8H10F6O2.C6H8F6.C4H8O2/c1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-3-5(15)16-4-6(2,7(9,10)11)8(12,13)14;1-3-4(2,5(7,8)9)6(10,11)12;1-3-4(5)6-2/h7-9,15H,2-6H2,1H3;3-4H2,1-2H3;3H2,1-2H3;3H2,1-2H3
InChIKeyRPTQRXPKYKDQMR-UHFFFAOYSA-N
MW756.63 g/mol
LogP10.29
Rot. Bonds7

About 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

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 (PubChem CID 160693996) has the molecular formula C29H43F15O5 and a molecular weight of 756.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID160693996
Molecular FormulaC29H43F15O5
Molecular Weight756.63 g/mol
Exact Mass756.29
IUPAC Name3-(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
SMILESCC(O)(CC1CC2CCC1C2)C(F)(F)F.CCC(=O)OC.CCC(=O)OCC(C)(C(F)(F)F)C(F)(F)F.CCC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H17F3O.C8H10F6O2.C6H8F6.C4H8O2/c1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-3-5(15)16-4-6(2,7(9,10)11)8(12,13)14;1-3-4(2,5(7,8)9)6(10,11)12;1-3-4(5)6-2/h7-9,15H,2-6H2,1H3;3-4H2,1-2H3;3H2,1-2H3;3H2,1-2H3
InChIKeyRPTQRXPKYKDQMR-UHFFFAOYSA-N
XLogP10.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.63
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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

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
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate
CID 91160976
methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 11367388
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
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium
CID 161454845
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methoxyethene;[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate
CID 123474437
ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate
CID 102639370
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbutan-1-ol
CID 79550101
3-amino-1-(2-bicyclo[2.2.1]heptanyl)-3-ethylpentan-2-one
CID 116592595
3-(aminomethyl)-1-(2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one
CID 116610786
(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal
CID 124526830
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)(CC1CC2CCC1C2)C(F)(F)F.CCC(=O)OC.CCC(=O)OCC(C)(C(F)(F)F)C(F)(F)F.CCC(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is RPTQRXPKYKDQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O.C8H10F6O2.C6H8F6.C4H8O2/c1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-3-5(15)16-4-6(2,7(9,10)11)8(12,13)14;1-3-4(2,5(7,8)9)6(10,11)12;1-3-4(5)6-2/h7-9,15H,2-6H2,1H3;3-4H2,1-2H3;3H2,1-2H3;3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 756.63 g/mol, XLogP of 10.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160693996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).