ethyl 4-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]cyclohexane-1-carboxylate

C13H21F4NO3 — CID 106294385

IUPACethyl 4-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCC(F)(F)C(F)F)CC1
InChIInChI=1S/C13H21F4NO3/c1-2-21-10(19)9-3-5-12(20,6-4-9)7-18-8-13(16,17)11(14)15/h9,11,18,20H,2-8H2,1H3
InChIKeyUSLKMSNIGVIRHA-UHFFFAOYSA-N
MW315.31 g/mol
LogP1.96
Rot. Bonds7

About ethyl 4-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]cyclohexane-1-carboxylate (PubChem CID 106294385) has the molecular formula C13H21F4NO3 and a molecular weight of 315.31 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]cyclohexane-1-carboxylate
PubChem CID106294385
Molecular FormulaC13H21F4NO3
Molecular Weight315.31 g/mol
Exact Mass315.15
IUPAC Nameethyl 4-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCC(F)(F)C(F)F)CC1
InChIInChI=1S/C13H21F4NO3/c1-2-21-10(19)9-3-5-12(20,6-4-9)7-18-8-13(16,17)11(14)15/h9,11,18,20H,2-8H2,1H3
InChIKeyUSLKMSNIGVIRHA-UHFFFAOYSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(2,2,2-Trifluoroethoxy)ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79531575
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
Ethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106178226
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-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate
CID 106430088

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]cyclohexane-1-carboxylate (CID 106294385) is ethyl 4-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CNCC(F)(F)C(F)F)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is USLKMSNIGVIRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F4NO3/c1-2-21-10(19)9-3-5-12(20,6-4-9)7-18-8-13(16,17)11(14)15/h9,11,18,20H,2-8H2,1H3.
What are the key properties of ethyl 4-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 315.31 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106294385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).