[1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] acetate

C20H28F6O2 — CID 23520702

IUPAC[1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] acetate
SMILESCCCC1CC(C)C2C3CC(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C(C3)C12
InChIInChI=1S/C20H28F6O2/c1-4-5-12-6-10(2)16-13-7-14(15(8-13)17(12)16)9-18(19(21,22)23,20(24,25)26)28-11(3)27/h10,12-17H,4-9H2,1-3H3
InChIKeyNBCGELZWAXKMHX-UHFFFAOYSA-N
MW414.43 g/mol
LogP6.15
Rot. Bonds5

About [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] acetate

[1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] acetate (PubChem CID 23520702) has the molecular formula C20H28F6O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] acetate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] acetate
PubChem CID23520702
Molecular FormulaC20H28F6O2
Molecular Weight414.43 g/mol
Exact Mass414.20
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] acetate
SMILESCCCC1CC(C)C2C3CC(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C(C3)C12
InChIInChI=1S/C20H28F6O2/c1-4-5-12-6-10(2)16-13-7-14(15(8-13)17(12)16)9-18(19(21,22)23,20(24,25)26)28-11(3)27/h10,12-17H,4-9H2,1-3H3
InChIKeyNBCGELZWAXKMHX-UHFFFAOYSA-N
XLogP6.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] acetate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] acetate (CID 23520702) is [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] acetate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] acetate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] acetate is CCCC1CC(C)C2C3CC(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C(C3)C12.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] acetate?
The InChIKey is NBCGELZWAXKMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F6O2/c1-4-5-12-6-10(2)16-13-7-14(15(8-13)17(12)16)9-18(19(21,22)23,20(24,25)26)28-11(3)27/h10,12-17H,4-9H2,1-3H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] acetate?
[1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] acetate has a molecular weight of 414.43 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] acetate is sourced from PubChem (CID 23520702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).