ethyl 2-[4,4-difluoro-1-(nitromethyl)cyclohexyl]acetate

C11H17F2NO4 — CID 164873383

IUPACethyl 2-[4,4-difluoro-1-(nitromethyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1(C[N+](=O)[O-])CCC(F)(F)CC1
InChIInChI=1S/C11H17F2NO4/c1-2-18-9(15)7-10(8-14(16)17)3-5-11(12,13)6-4-10/h2-8H2,1H3
InChIKeyCODUTDQLEPBDKA-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.41
Rot. Bonds5

About ethyl 2-[4,4-difluoro-1-(nitromethyl)cyclohexyl]acetate

ethyl 2-[4,4-difluoro-1-(nitromethyl)cyclohexyl]acetate (PubChem CID 164873383) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is ethyl 2-[4,4-difluoro-1-(nitromethyl)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,4-difluoro-1-(nitromethyl)cyclohexyl]acetate
PubChem CID164873383
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Nameethyl 2-[4,4-difluoro-1-(nitromethyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1(C[N+](=O)[O-])CCC(F)(F)CC1
InChIInChI=1S/C11H17F2NO4/c1-2-18-9(15)7-10(8-14(16)17)3-5-11(12,13)6-4-10/h2-8H2,1H3
InChIKeyCODUTDQLEPBDKA-UHFFFAOYSA-N
XLogP2.41
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,4-difluoro-1-(nitromethyl)cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4,4-difluoro-1-(nitromethyl)cyclohexyl]acetate (CID 164873383) is ethyl 2-[4,4-difluoro-1-(nitromethyl)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4,4-difluoro-1-(nitromethyl)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4,4-difluoro-1-(nitromethyl)cyclohexyl]acetate is CCOC(=O)CC1(C[N+](=O)[O-])CCC(F)(F)CC1.
What is the InChIKey of ethyl 2-[4,4-difluoro-1-(nitromethyl)cyclohexyl]acetate?
The InChIKey is CODUTDQLEPBDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO4/c1-2-18-9(15)7-10(8-14(16)17)3-5-11(12,13)6-4-10/h2-8H2,1H3.
What are the key properties of ethyl 2-[4,4-difluoro-1-(nitromethyl)cyclohexyl]acetate?
ethyl 2-[4,4-difluoro-1-(nitromethyl)cyclohexyl]acetate has a molecular weight of 265.26 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,4-difluoro-1-(nitromethyl)cyclohexyl]acetate is sourced from PubChem (CID 164873383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).