ethyl 4-amino-2,2-difluorobutanoate

C6H11F2NO2 — CID 84717176

IUPACethyl 4-amino-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)CCN
InChIInChI=1S/C6H11F2NO2/c1-2-11-5(10)6(7,8)3-4-9/h2-4,9H2,1H3
InChIKeyRTWAVRXFMOXWMQ-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.53
Rot. Bonds4

About ethyl 4-amino-2,2-difluorobutanoate

ethyl 4-amino-2,2-difluorobutanoate (PubChem CID 84717176) has the molecular formula C6H11F2NO2 and a molecular weight of 167.16 g/mol. Its IUPAC name is ethyl 4-amino-2,2-difluorobutanoate.

Molecular Properties

Compound Nameethyl 4-amino-2,2-difluorobutanoate
PubChem CID84717176
Molecular FormulaC6H11F2NO2
Molecular Weight167.16 g/mol
Exact Mass167.08
IUPAC Nameethyl 4-amino-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)CCN
InChIInChI=1S/C6H11F2NO2/c1-2-11-5(10)6(7,8)3-4-9/h2-4,9H2,1H3
InChIKeyRTWAVRXFMOXWMQ-UHFFFAOYSA-N
XLogP0.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2,2-difluorobutanoate?
The IUPAC name of ethyl 4-amino-2,2-difluorobutanoate (CID 84717176) is ethyl 4-amino-2,2-difluorobutanoate.
What is the SMILES notation for ethyl 4-amino-2,2-difluorobutanoate?
The canonical SMILES for ethyl 4-amino-2,2-difluorobutanoate is CCOC(=O)C(F)(F)CCN.
What is the InChIKey of ethyl 4-amino-2,2-difluorobutanoate?
The InChIKey is RTWAVRXFMOXWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO2/c1-2-11-5(10)6(7,8)3-4-9/h2-4,9H2,1H3.
What are the key properties of ethyl 4-amino-2,2-difluorobutanoate?
ethyl 4-amino-2,2-difluorobutanoate has a molecular weight of 167.16 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2,2-difluorobutanoate is sourced from PubChem (CID 84717176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).