[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C16H19F9O2 — CID 20756296

IUPAC[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C16H19F9O2/c1-7-8(2)10-5-9(7)6-11(10)12(26)27-4-3-13(14(17,18)19,15(20,21)22)16(23,24)25/h7-11H,3-6H2,1-2H3
InChIKeyXCZWIZAEMRHTNX-UHFFFAOYSA-N
MW414.31 g/mol
LogP5.52
Rot. Bonds4

About [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20756296) has the molecular formula C16H19F9O2 and a molecular weight of 414.31 g/mol. Its IUPAC name is [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20756296
Molecular FormulaC16H19F9O2
Molecular Weight414.31 g/mol
Exact Mass414.12
IUPAC Name[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C16H19F9O2/c1-7-8(2)10-5-9(7)6-11(10)12(26)27-4-3-13(14(17,18)19,15(20,21)22)16(23,24)25/h7-11H,3-6H2,1-2H3
InChIKeyXCZWIZAEMRHTNX-UHFFFAOYSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.31
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 20756296) is [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(C2)C1C.
What is the InChIKey of [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XCZWIZAEMRHTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F9O2/c1-7-8(2)10-5-9(7)6-11(10)12(26)27-4-3-13(14(17,18)19,15(20,21)22)16(23,24)25/h7-11H,3-6H2,1-2H3.
What are the key properties of [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 414.31 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20756296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).