methyl 2-amino-2-(4,4-difluorocyclohexyl)acetate;hydrochloride

C9H16ClF2NO2 — CID 78166331

IUPACmethyl 2-amino-2-(4,4-difluorocyclohexyl)acetate;hydrochloride
SMILESCOC(=O)C(N)C1CCC(F)(F)CC1.Cl
InChIInChI=1S/C9H15F2NO2.ClH/c1-14-8(13)7(12)6-2-4-9(10,11)5-3-6;/h6-7H,2-5,12H2,1H3;1H
InChIKeyPXWFSBDLLYXHPI-UHFFFAOYSA-N
MW243.68 g/mol
LogP1.73
Rot. Bonds2

About methyl 2-amino-2-(4,4-difluorocyclohexyl)acetate;hydrochloride

methyl 2-amino-2-(4,4-difluorocyclohexyl)acetate;hydrochloride (PubChem CID 78166331) has the molecular formula C9H16ClF2NO2 and a molecular weight of 243.68 g/mol. Its IUPAC name is methyl 2-amino-2-(4,4-difluorocyclohexyl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-2-(4,4-difluorocyclohexyl)acetate;hydrochloride
PubChem CID78166331
Molecular FormulaC9H16ClF2NO2
Molecular Weight243.68 g/mol
Exact Mass243.08
IUPAC Namemethyl 2-amino-2-(4,4-difluorocyclohexyl)acetate;hydrochloride
SMILESCOC(=O)C(N)C1CCC(F)(F)CC1.Cl
InChIInChI=1S/C9H15F2NO2.ClH/c1-14-8(13)7(12)6-2-4-9(10,11)5-3-6;/h6-7H,2-5,12H2,1H3;1H
InChIKeyPXWFSBDLLYXHPI-UHFFFAOYSA-N
XLogP1.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.68
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-(4,4-difluorocyclohexyl)acetate;hydrochloride?
The IUPAC name of methyl 2-amino-2-(4,4-difluorocyclohexyl)acetate;hydrochloride (CID 78166331) is methyl 2-amino-2-(4,4-difluorocyclohexyl)acetate;hydrochloride.
What is the SMILES notation for methyl 2-amino-2-(4,4-difluorocyclohexyl)acetate;hydrochloride?
The canonical SMILES for methyl 2-amino-2-(4,4-difluorocyclohexyl)acetate;hydrochloride is COC(=O)C(N)C1CCC(F)(F)CC1.Cl.
What is the InChIKey of methyl 2-amino-2-(4,4-difluorocyclohexyl)acetate;hydrochloride?
The InChIKey is PXWFSBDLLYXHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2.ClH/c1-14-8(13)7(12)6-2-4-9(10,11)5-3-6;/h6-7H,2-5,12H2,1H3;1H.
What are the key properties of methyl 2-amino-2-(4,4-difluorocyclohexyl)acetate;hydrochloride?
methyl 2-amino-2-(4,4-difluorocyclohexyl)acetate;hydrochloride has a molecular weight of 243.68 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-(4,4-difluorocyclohexyl)acetate;hydrochloride is sourced from PubChem (CID 78166331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).