[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl]methyl 2,2-dimethylbutanoate

C16H25F5O3 — CID 59837094

IUPAC[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC(C(F)(F)C(O)C(F)(F)F)CC1
InChIInChI=1S/C16H25F5O3/c1-4-14(2,3)13(23)24-9-10-5-7-11(8-6-10)15(17,18)12(22)16(19,20)21/h10-12,22H,4-9H2,1-3H3
InChIKeyPWPPCKBAJLQXTO-UHFFFAOYSA-N
MW360.36 g/mol
LogP4.33
Rot. Bonds6

About [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl]methyl 2,2-dimethylbutanoate

[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl]methyl 2,2-dimethylbutanoate (PubChem CID 59837094) has the molecular formula C16H25F5O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl]methyl 2,2-dimethylbutanoate
PubChem CID59837094
Molecular FormulaC16H25F5O3
Molecular Weight360.36 g/mol
Exact Mass360.17
IUPAC Name[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC(C(F)(F)C(O)C(F)(F)F)CC1
InChIInChI=1S/C16H25F5O3/c1-4-14(2,3)13(23)24-9-10-5-7-11(8-6-10)15(17,18)12(22)16(19,20)21/h10-12,22H,4-9H2,1-3H3
InChIKeyPWPPCKBAJLQXTO-UHFFFAOYSA-N
XLogP4.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate
CID 20743919
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 20826483
[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 20826513
[4-(2,3,3,3-Tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 20826523
[4-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate
CID 20826527
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21033005
[1,1,1,9,9,9-Hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21053328
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-fluoro-2-methylbutanoate
CID 21063600
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] butanoate
CID 23571804
[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-Icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate
CID 54197855
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate
CID 57530923
[3,5-Bis(1,2,2,2-tetrafluoro-1-hydroxyethyl)cyclohexyl] 2,2-dimethylbutanoate
CID 57568903

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl]methyl 2,2-dimethylbutanoate?
The IUPAC name of [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl]methyl 2,2-dimethylbutanoate (CID 59837094) is [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CCC(C(F)(F)C(O)C(F)(F)F)CC1.
What is the InChIKey of [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl]methyl 2,2-dimethylbutanoate?
The InChIKey is PWPPCKBAJLQXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F5O3/c1-4-14(2,3)13(23)24-9-10-5-7-11(8-6-10)15(17,18)12(22)16(19,20)21/h10-12,22H,4-9H2,1-3H3.
What are the key properties of [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl]methyl 2,2-dimethylbutanoate?
[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl]methyl 2,2-dimethylbutanoate has a molecular weight of 360.36 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59837094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).