ethyl 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate

C14H25F2NO4 — CID 107480840

IUPACethyl 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN(CCO)CC(F)F)CC1
InChIInChI=1S/C14H25F2NO4/c1-2-21-13(19)11-3-5-14(20,6-4-11)10-17(7-8-18)9-12(15)16/h11-12,18,20H,2-10H2,1H3
InChIKeyRUDOVRRFRQGAKV-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.03
Rot. Bonds8

About ethyl 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate

ethyl 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 107480840) has the molecular formula C14H25F2NO4 and a molecular weight of 309.35 g/mol. Its IUPAC name is ethyl 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID107480840
Molecular FormulaC14H25F2NO4
Molecular Weight309.35 g/mol
Exact Mass309.18
IUPAC Nameethyl 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN(CCO)CC(F)F)CC1
InChIInChI=1S/C14H25F2NO4/c1-2-21-13(19)11-3-5-14(20,6-4-11)10-17(7-8-18)9-12(15)16/h11-12,18,20H,2-10H2,1H3
InChIKeyRUDOVRRFRQGAKV-UHFFFAOYSA-N
XLogP1.03
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate (CID 107480840) is ethyl 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CN(CCO)CC(F)F)CC1.
What is the InChIKey of ethyl 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is RUDOVRRFRQGAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO4/c1-2-21-13(19)11-3-5-14(20,6-4-11)10-17(7-8-18)9-12(15)16/h11-12,18,20H,2-10H2,1H3.
What are the key properties of ethyl 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 309.35 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 107480840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).