trifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate

C8H8F6O2 — CID 91244071

IUPACtrifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate
SMILESCC(=CCCC(F)(F)F)C(=O)OC(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-5(3-2-4-7(9,10)11)6(15)16-8(12,13)14/h3H,2,4H2,1H3
InChIKeyCCDGLLRZXQGNJE-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.34
Rot. Bonds3

About trifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate

trifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate (PubChem CID 91244071) has the molecular formula C8H8F6O2 and a molecular weight of 250.14 g/mol. Its IUPAC name is trifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate.

Molecular Properties

Compound Nametrifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate
PubChem CID91244071
Molecular FormulaC8H8F6O2
Molecular Weight250.14 g/mol
Exact Mass250.04
IUPAC Nametrifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate
SMILESCC(=CCCC(F)(F)F)C(=O)OC(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-5(3-2-4-7(9,10)11)6(15)16-8(12,13)14/h3H,2,4H2,1H3
InChIKeyCCDGLLRZXQGNJE-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate?
The IUPAC name of trifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate (CID 91244071) is trifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate.
What is the SMILES notation for trifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate?
The canonical SMILES for trifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate is CC(=CCCC(F)(F)F)C(=O)OC(F)(F)F.
What is the InChIKey of trifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate?
The InChIKey is CCDGLLRZXQGNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6O2/c1-5(3-2-4-7(9,10)11)6(15)16-8(12,13)14/h3H,2,4H2,1H3.
What are the key properties of trifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate?
trifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate has a molecular weight of 250.14 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate is sourced from PubChem (CID 91244071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).