[1,1,1-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate

C19H27F9O2 — CID 58079140

IUPAC[1,1,1-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C1CCC(C(C)(C(F)(F)F)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C19H27F9O2/c1-6-14(2,3)13(29)30-16(5,19(26,27)28)12-9-7-11(8-10-12)15(4,17(20,21)22)18(23,24)25/h11-12H,6-10H2,1-5H3
InChIKeyXTCZARLQHRJRIF-UHFFFAOYSA-N
MW458.41 g/mol
LogP7.22
Rot. Bonds5

About [1,1,1-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate

[1,1,1-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate (PubChem CID 58079140) has the molecular formula C19H27F9O2 and a molecular weight of 458.41 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate
PubChem CID58079140
Molecular FormulaC19H27F9O2
Molecular Weight458.41 g/mol
Exact Mass458.19
IUPAC Name[1,1,1-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C1CCC(C(C)(C(F)(F)F)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C19H27F9O2/c1-6-14(2,3)13(29)30-16(5,19(26,27)28)12-9-7-11(8-10-12)15(4,17(20,21)22)18(23,24)25/h11-12H,6-10H2,1-5H3
InChIKeyXTCZARLQHRJRIF-UHFFFAOYSA-N
XLogP7.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.41
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1,1,1-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate (CID 58079140) is [1,1,1-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1,1,1-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1,1,1-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C1CCC(C(C)(C(F)(F)F)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is XTCZARLQHRJRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F9O2/c1-6-14(2,3)13(29)30-16(5,19(26,27)28)12-9-7-11(8-10-12)15(4,17(20,21)22)18(23,24)25/h11-12H,6-10H2,1-5H3.
What are the key properties of [1,1,1-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate?
[1,1,1-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 458.41 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58079140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).