ethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate

C13H23F2NO4 — CID 106178226

IUPACethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCC(F)(F)CO)CC1
InChIInChI=1S/C13H23F2NO4/c1-2-20-11(18)10-3-5-12(19,6-4-10)7-16-8-13(14,15)9-17/h10,16-17,19H,2-9H2,1H3
InChIKeyDRJVMBOHTDMDFE-UHFFFAOYSA-N
MW295.33 g/mol
LogP0.69
Rot. Bonds7

About ethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate

ethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 106178226) has the molecular formula C13H23F2NO4 and a molecular weight of 295.33 g/mol. Its IUPAC name is ethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID106178226
Molecular FormulaC13H23F2NO4
Molecular Weight295.33 g/mol
Exact Mass295.16
IUPAC Nameethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCC(F)(F)CO)CC1
InChIInChI=1S/C13H23F2NO4/c1-2-20-11(18)10-3-5-12(19,6-4-10)7-16-8-13(14,15)9-17/h10,16-17,19H,2-9H2,1H3
InChIKeyDRJVMBOHTDMDFE-UHFFFAOYSA-N
XLogP0.69
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohexane-1-carboxylate
CID 84471232
4-Hydroxy-4-[(trifluoromethylamino)methyl]cyclohexane-1-carboxylic acid
CID 105502684
Ethyl 4-hydroxy-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylate
CID 105647991
Ethyl 4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 105648104
4-[[2-(2,2-Difluoroethoxy)ethylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 105917464
Ethyl 4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 105917466
Ethyl 4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylate
CID 105942340
4-[[(2,2-Difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106178227
Ethyl 4-hydroxy-4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexane-1-carboxylate
CID 106215315
Ethyl 4-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]cyclohexane-1-carboxylate
CID 106294385
Ethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate
CID 106430088
Ethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498479

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate (CID 106178226) is ethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CNCC(F)(F)CO)CC1.
What is the InChIKey of ethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is DRJVMBOHTDMDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO4/c1-2-20-11(18)10-3-5-12(19,6-4-10)7-16-8-13(14,15)9-17/h10,16-17,19H,2-9H2,1H3.
What are the key properties of ethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 295.33 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 106178226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).