ethyl 4,4,4-trifluoro-3-(oxan-4-ylamino)butanoate

C11H18F3NO3 — CID 118454598

IUPACethyl 4,4,4-trifluoro-3-(oxan-4-ylamino)butanoate
SMILESCCOC(=O)CC(NC1CCOCC1)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-2-18-10(16)7-9(11(12,13)14)15-8-3-5-17-6-4-8/h8-9,15H,2-7H2,1H3
InChIKeyATMIHKJYDBYPMQ-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.64
Rot. Bonds5

About ethyl 4,4,4-trifluoro-3-(oxan-4-ylamino)butanoate

ethyl 4,4,4-trifluoro-3-(oxan-4-ylamino)butanoate (PubChem CID 118454598) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-(oxan-4-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-(oxan-4-ylamino)butanoate
PubChem CID118454598
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Nameethyl 4,4,4-trifluoro-3-(oxan-4-ylamino)butanoate
SMILESCCOC(=O)CC(NC1CCOCC1)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-2-18-10(16)7-9(11(12,13)14)15-8-3-5-17-6-4-8/h8-9,15H,2-7H2,1H3
InChIKeyATMIHKJYDBYPMQ-UHFFFAOYSA-N
XLogP1.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-(oxan-4-ylamino)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-(oxan-4-ylamino)butanoate (CID 118454598) is ethyl 4,4,4-trifluoro-3-(oxan-4-ylamino)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-(oxan-4-ylamino)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-(oxan-4-ylamino)butanoate is CCOC(=O)CC(NC1CCOCC1)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-(oxan-4-ylamino)butanoate?
The InChIKey is ATMIHKJYDBYPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-2-18-10(16)7-9(11(12,13)14)15-8-3-5-17-6-4-8/h8-9,15H,2-7H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-(oxan-4-ylamino)butanoate?
ethyl 4,4,4-trifluoro-3-(oxan-4-ylamino)butanoate has a molecular weight of 269.26 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-(oxan-4-ylamino)butanoate is sourced from PubChem (CID 118454598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).