ethyl 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetate

C10H15F2NO3 — CID 164512562

IUPACethyl 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C10H15F2NO3/c1-2-16-9(15)8(14)13-7-3-5-10(11,12)6-4-7/h7H,2-6H2,1H3,(H,13,14)
InChIKeyTUBRBGUTNNDBMP-UHFFFAOYSA-N
MW235.23 g/mol
LogP1.24
Rot. Bonds2

About ethyl 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetate

ethyl 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetate (PubChem CID 164512562) has the molecular formula C10H15F2NO3 and a molecular weight of 235.23 g/mol. Its IUPAC name is ethyl 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetate
PubChem CID164512562
Molecular FormulaC10H15F2NO3
Molecular Weight235.23 g/mol
Exact Mass235.10
IUPAC Nameethyl 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C10H15F2NO3/c1-2-16-9(15)8(14)13-7-3-5-10(11,12)6-4-7/h7H,2-6H2,1H3,(H,13,14)
InChIKeyTUBRBGUTNNDBMP-UHFFFAOYSA-N
XLogP1.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetate (CID 164512562) is ethyl 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetate is CCOC(=O)C(=O)NC1CCC(F)(F)CC1.
What is the InChIKey of ethyl 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetate?
The InChIKey is TUBRBGUTNNDBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO3/c1-2-16-9(15)8(14)13-7-3-5-10(11,12)6-4-7/h7H,2-6H2,1H3,(H,13,14).
What are the key properties of ethyl 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetate?
ethyl 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetate has a molecular weight of 235.23 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetate is sourced from PubChem (CID 164512562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).