ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate

C15H26F2O3 — CID 104575915

IUPACethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H26F2O3/c1-5-20-13(19)15(16,17)12(18)10-6-8-11(9-7-10)14(2,3)4/h10-12,18H,5-9H2,1-4H3
InChIKeyCOVQBIWXCCPUMJ-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.40
Rot. Bonds4

About ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate

ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate (PubChem CID 104575915) has the molecular formula C15H26F2O3 and a molecular weight of 292.37 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate
PubChem CID104575915
Molecular FormulaC15H26F2O3
Molecular Weight292.37 g/mol
Exact Mass292.19
IUPAC Nameethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H26F2O3/c1-5-20-13(19)15(16,17)12(18)10-6-8-11(9-7-10)14(2,3)4/h10-12,18H,5-9H2,1-4H3
InChIKeyCOVQBIWXCCPUMJ-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,2-difluoro-3-hydroxy-3-(oxan-4-yl)propanoate
CID 62396778
ethyl 3-amino-3-cyclopropyl-2,2-difluoropropanoate;hydrochloride
CID 119032090
ethyl 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate
CID 104575831
ethyl 2-hydroxy-2-(4-propan-2-ylcyclohexyl)propanoate
CID 79299326
ethyl 2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 14936847
ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 11120034
ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate
CID 22849150
ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride
CID 70060480
ethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate
CID 104576109
bis(4-tert-butylcyclohexyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 70925701
ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate
CID 79308318
ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate
CID 11368669

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate (CID 104575915) is ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate is CCOC(=O)C(F)(F)C(O)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate?
The InChIKey is COVQBIWXCCPUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2O3/c1-5-20-13(19)15(16,17)12(18)10-6-8-11(9-7-10)14(2,3)4/h10-12,18H,5-9H2,1-4H3.
What are the key properties of ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate?
ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate has a molecular weight of 292.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate is sourced from PubChem (CID 104575915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).