(3-methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane

C22H35F3O2 — CID 90810214

IUPAC(3-methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane
SMILESCC1C2CC(C1C)C(C)(C(=O)OC1C3CCC(C3)C1C)C2.CCC(F)(F)F
InChIInChI=1S/C19H30O2.C3H5F3/c1-10-11(2)16-8-15(10)9-19(16,4)18(20)21-17-12(3)13-5-6-14(17)7-13;1-2-3(4,5)6/h10-17H,5-9H2,1-4H3;2H2,1H3
InChIKeyCTGNPYFAOLOKBD-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.24
Rot. Bonds2

About (3-methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane

(3-methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane (PubChem CID 90810214) has the molecular formula C22H35F3O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (3-methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane.

Molecular Properties

Compound Name(3-methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane
PubChem CID90810214
Molecular FormulaC22H35F3O2
Molecular Weight388.51 g/mol
Exact Mass388.26
IUPAC Name(3-methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane
SMILESCC1C2CC(C1C)C(C)(C(=O)OC1C3CCC(C3)C1C)C2.CCC(F)(F)F
InChIInChI=1S/C19H30O2.C3H5F3/c1-10-11(2)16-8-15(10)9-19(16,4)18(20)21-17-12(3)13-5-6-14(17)7-13;1-2-3(4,5)6/h10-17H,5-9H2,1-4H3;2H2,1H3
InChIKeyCTGNPYFAOLOKBD-UHFFFAOYSA-N
XLogP6.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane?
The IUPAC name of (3-methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane (CID 90810214) is (3-methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane.
What is the SMILES notation for (3-methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane?
The canonical SMILES for (3-methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane is CC1C2CC(C1C)C(C)(C(=O)OC1C3CCC(C3)C1C)C2.CCC(F)(F)F.
What is the InChIKey of (3-methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane?
The InChIKey is CTGNPYFAOLOKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2.C3H5F3/c1-10-11(2)16-8-15(10)9-19(16,4)18(20)21-17-12(3)13-5-6-14(17)7-13;1-2-3(4,5)6/h10-17H,5-9H2,1-4H3;2H2,1H3.
What are the key properties of (3-methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane?
(3-methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane has a molecular weight of 388.51 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane is sourced from PubChem (CID 90810214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).