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

C13H22F3NO3 — CID 106499398

IUPACethyl 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3/c1-2-20-11(18)10-3-5-12(19,6-4-10)9-17-8-7-13(14,15)16/h10,17,19H,2-9H2,1H3
InChIKeyZLXWHUUFXACUES-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.01
Rot. Bonds6

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

ethyl 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylate (PubChem CID 106499398) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylate
PubChem CID106499398
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Nameethyl 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3/c1-2-20-11(18)10-3-5-12(19,6-4-10)9-17-8-7-13(14,15)16/h10,17,19H,2-9H2,1H3
InChIKeyZLXWHUUFXACUES-UHFFFAOYSA-N
XLogP2.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2,2,2-Trifluoroethoxy)ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79531575
4-[[2-(Trifluoromethoxy)ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532474
4-[[(3,3,3-Trifluoro-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79532554
Methyl 4-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohexane-1-carboxylate
CID 84471232
4-Methoxy-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
CID 104458714
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylate (CID 106499398) is ethyl 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CNCCC(F)(F)F)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is ZLXWHUUFXACUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-2-20-11(18)10-3-5-12(19,6-4-10)9-17-8-7-13(14,15)16/h10,17,19H,2-9H2,1H3.
What are the key properties of ethyl 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 297.32 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106499398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).