[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

C16H21F9O3 — CID 58205808

IUPAC[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(C)CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C16H21F9O3/c1-4-12(3,14(17,18)19)10(26)28-11(2)7-5-9(6-8-11)13(27,15(20,21)22)16(23,24)25/h9,27H,4-8H2,1-3H3
InChIKeyZHYMXNCRPOHBMH-UHFFFAOYSA-N
MW432.32 g/mol
LogP5.31
Rot. Bonds4

About [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58205808) has the molecular formula C16H21F9O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58205808
Molecular FormulaC16H21F9O3
Molecular Weight432.32 g/mol
Exact Mass432.13
IUPAC Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(C)CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C16H21F9O3/c1-4-12(3,14(17,18)19)10(26)28-11(2)7-5-9(6-8-11)13(27,15(20,21)22)16(23,24)25/h9,27H,4-8H2,1-3H3
InChIKeyZHYMXNCRPOHBMH-UHFFFAOYSA-N
XLogP5.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.32
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58205808) is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1(C)CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is ZHYMXNCRPOHBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F9O3/c1-4-12(3,14(17,18)19)10(26)28-11(2)7-5-9(6-8-11)13(27,15(20,21)22)16(23,24)25/h9,27H,4-8H2,1-3H3.
What are the key properties of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 432.32 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58205808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).