diethyl 2-[(4,4-difluorocyclohexyl)amino]hexanedioate

C16H27F2NO4 — CID 178021188

IUPACdiethyl 2-[(4,4-difluorocyclohexyl)amino]hexanedioate
SMILESCCOC(=O)CCCC(NC1CCC(F)(F)CC1)C(=O)OCC
InChIInChI=1S/C16H27F2NO4/c1-3-22-14(20)7-5-6-13(15(21)23-4-2)19-12-8-10-16(17,18)11-9-12/h12-13,19H,3-11H2,1-2H3
InChIKeyKABMLLNYNMOQKO-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.82
Rot. Bonds9

About diethyl 2-[(4,4-difluorocyclohexyl)amino]hexanedioate

diethyl 2-[(4,4-difluorocyclohexyl)amino]hexanedioate (PubChem CID 178021188) has the molecular formula C16H27F2NO4 and a molecular weight of 335.39 g/mol. Its IUPAC name is diethyl 2-[(4,4-difluorocyclohexyl)amino]hexanedioate.

Molecular Properties

Compound Namediethyl 2-[(4,4-difluorocyclohexyl)amino]hexanedioate
PubChem CID178021188
Molecular FormulaC16H27F2NO4
Molecular Weight335.39 g/mol
Exact Mass335.19
IUPAC Namediethyl 2-[(4,4-difluorocyclohexyl)amino]hexanedioate
SMILESCCOC(=O)CCCC(NC1CCC(F)(F)CC1)C(=O)OCC
InChIInChI=1S/C16H27F2NO4/c1-3-22-14(20)7-5-6-13(15(21)23-4-2)19-12-8-10-16(17,18)11-9-12/h12-13,19H,3-11H2,1-2H3
InChIKeyKABMLLNYNMOQKO-UHFFFAOYSA-N
XLogP2.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4,4-difluorocyclohexyl)amino]hexanedioate?
The IUPAC name of diethyl 2-[(4,4-difluorocyclohexyl)amino]hexanedioate (CID 178021188) is diethyl 2-[(4,4-difluorocyclohexyl)amino]hexanedioate.
What is the SMILES notation for diethyl 2-[(4,4-difluorocyclohexyl)amino]hexanedioate?
The canonical SMILES for diethyl 2-[(4,4-difluorocyclohexyl)amino]hexanedioate is CCOC(=O)CCCC(NC1CCC(F)(F)CC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4,4-difluorocyclohexyl)amino]hexanedioate?
The InChIKey is KABMLLNYNMOQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2NO4/c1-3-22-14(20)7-5-6-13(15(21)23-4-2)19-12-8-10-16(17,18)11-9-12/h12-13,19H,3-11H2,1-2H3.
What are the key properties of diethyl 2-[(4,4-difluorocyclohexyl)amino]hexanedioate?
diethyl 2-[(4,4-difluorocyclohexyl)amino]hexanedioate has a molecular weight of 335.39 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4,4-difluorocyclohexyl)amino]hexanedioate is sourced from PubChem (CID 178021188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).