ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]cyclohexane-1-carboxylate

C12H21F2NO3 — CID 104879786

IUPACethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NCC(F)(F)CO)C1
InChIInChI=1S/C12H21F2NO3/c1-2-18-11(17)9-4-3-5-10(6-9)15-7-12(13,14)8-16/h9-10,15-16H,2-8H2,1H3
InChIKeyRZJPHMMMXBQONO-UHFFFAOYSA-N
MW265.30 g/mol
LogP1.33
Rot. Bonds6

About ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]cyclohexane-1-carboxylate

ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]cyclohexane-1-carboxylate (PubChem CID 104879786) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]cyclohexane-1-carboxylate
PubChem CID104879786
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Nameethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NCC(F)(F)CO)C1
InChIInChI=1S/C12H21F2NO3/c1-2-18-11(17)9-4-3-5-10(6-9)15-7-12(13,14)8-16/h9-10,15-16H,2-8H2,1H3
InChIKeyRZJPHMMMXBQONO-UHFFFAOYSA-N
XLogP1.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]cyclohexane-1-carboxylate (CID 104879786) is ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(NCC(F)(F)CO)C1.
What is the InChIKey of ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]cyclohexane-1-carboxylate?
The InChIKey is RZJPHMMMXBQONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO3/c1-2-18-11(17)9-4-3-5-10(6-9)15-7-12(13,14)8-16/h9-10,15-16H,2-8H2,1H3.
What are the key properties of ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]cyclohexane-1-carboxylate?
ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]cyclohexane-1-carboxylate has a molecular weight of 265.30 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 104879786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).