6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one

C17H18F12O2 — CID 154475501

IUPAC6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one
SMILESC=C(C)C(=O)CC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H18F12O2/c1-8(2)11(30)7-12(14(18,19)20,15(21,22)23)9-3-5-10(6-4-9)13(31,16(24,25)26)17(27,28)29/h9-10,31H,1,3-7H2,2H3
InChIKeyLUBVYLWKSQPONZ-UHFFFAOYSA-N
MW482.31 g/mol
LogP6.29
Rot. Bonds5

About 6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one

6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one (PubChem CID 154475501) has the molecular formula C17H18F12O2 and a molecular weight of 482.31 g/mol. Its IUPAC name is 6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one.

Molecular Properties

Compound Name6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one
PubChem CID154475501
Molecular FormulaC17H18F12O2
Molecular Weight482.31 g/mol
Exact Mass482.11
IUPAC Name6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one
SMILESC=C(C)C(=O)CC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H18F12O2/c1-8(2)11(30)7-12(14(18,19)20,15(21,22)23)9-3-5-10(6-4-9)13(31,16(24,25)26)17(27,28)29/h9-10,31H,1,3-7H2,2H3
InChIKeyLUBVYLWKSQPONZ-UHFFFAOYSA-N
XLogP6.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.31
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one?
The IUPAC name of 6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one (CID 154475501) is 6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one.
What is the SMILES notation for 6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one?
The canonical SMILES for 6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one is C=C(C)C(=O)CC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one?
The InChIKey is LUBVYLWKSQPONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F12O2/c1-8(2)11(30)7-12(14(18,19)20,15(21,22)23)9-3-5-10(6-4-9)13(31,16(24,25)26)17(27,28)29/h9-10,31H,1,3-7H2,2H3.
What are the key properties of 6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one?
6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one has a molecular weight of 482.31 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one is sourced from PubChem (CID 154475501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).