2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol

C19H29F3O3 — CID 91546128

IUPAC2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol
SMILESCC1C2CC(C1C)C(C(=O)OC1CC3CCC1C3)(C(F)(F)F)C2.CO
InChIInChI=1S/C18H25F3O2.CH4O/c1-9-10(2)14-7-13(9)8-17(14,18(19,20)21)16(22)23-15-6-11-3-4-12(15)5-11;1-2/h9-15H,3-8H2,1-2H3;2H,1H3
InChIKeyHFMLEFZEKRZVOQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.19
Rot. Bonds2

About 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol

2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol (PubChem CID 91546128) has the molecular formula C19H29F3O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol
PubChem CID91546128
Molecular FormulaC19H29F3O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Name2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol
SMILESCC1C2CC(C1C)C(C(=O)OC1CC3CCC1C3)(C(F)(F)F)C2.CO
InChIInChI=1S/C18H25F3O2.CH4O/c1-9-10(2)14-7-13(9)8-17(14,18(19,20)21)16(22)23-15-6-11-3-4-12(15)5-11;1-2/h9-15H,3-8H2,1-2H3;2H,1H3
InChIKeyHFMLEFZEKRZVOQ-UHFFFAOYSA-N
XLogP4.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol (CID 91546128) is 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol is CC1C2CC(C1C)C(C(=O)OC1CC3CCC1C3)(C(F)(F)F)C2.CO.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol?
The InChIKey is HFMLEFZEKRZVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O2.CH4O/c1-9-10(2)14-7-13(9)8-17(14,18(19,20)21)16(22)23-15-6-11-3-4-12(15)5-11;1-2/h9-15H,3-8H2,1-2H3;2H,1H3.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol?
2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol has a molecular weight of 362.43 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol is sourced from PubChem (CID 91546128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).