ethyl 2-amino-5-fluoro-4,4-bis(fluoromethyl)pent-2-enoate

C9H14F3NO2 — CID 177311065

IUPACethyl 2-amino-5-fluoro-4,4-bis(fluoromethyl)pent-2-enoate
SMILESCCOC(=O)C(N)=CC(CF)(CF)CF
InChIInChI=1S/C9H14F3NO2/c1-2-15-8(14)7(13)3-9(4-10,5-11)6-12/h3H,2,4-6,13H2,1H3
InChIKeyHGZQOPFLUPSXHM-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.29
Rot. Bonds6

About ethyl 2-amino-5-fluoro-4,4-bis(fluoromethyl)pent-2-enoate

ethyl 2-amino-5-fluoro-4,4-bis(fluoromethyl)pent-2-enoate (PubChem CID 177311065) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is ethyl 2-amino-5-fluoro-4,4-bis(fluoromethyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 2-amino-5-fluoro-4,4-bis(fluoromethyl)pent-2-enoate
PubChem CID177311065
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Nameethyl 2-amino-5-fluoro-4,4-bis(fluoromethyl)pent-2-enoate
SMILESCCOC(=O)C(N)=CC(CF)(CF)CF
InChIInChI=1S/C9H14F3NO2/c1-2-15-8(14)7(13)3-9(4-10,5-11)6-12/h3H,2,4-6,13H2,1H3
InChIKeyHGZQOPFLUPSXHM-UHFFFAOYSA-N
XLogP1.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-fluoro-4,4-bis(fluoromethyl)pent-2-enoate?
The IUPAC name of ethyl 2-amino-5-fluoro-4,4-bis(fluoromethyl)pent-2-enoate (CID 177311065) is ethyl 2-amino-5-fluoro-4,4-bis(fluoromethyl)pent-2-enoate.
What is the SMILES notation for ethyl 2-amino-5-fluoro-4,4-bis(fluoromethyl)pent-2-enoate?
The canonical SMILES for ethyl 2-amino-5-fluoro-4,4-bis(fluoromethyl)pent-2-enoate is CCOC(=O)C(N)=CC(CF)(CF)CF.
What is the InChIKey of ethyl 2-amino-5-fluoro-4,4-bis(fluoromethyl)pent-2-enoate?
The InChIKey is HGZQOPFLUPSXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-2-15-8(14)7(13)3-9(4-10,5-11)6-12/h3H,2,4-6,13H2,1H3.
What are the key properties of ethyl 2-amino-5-fluoro-4,4-bis(fluoromethyl)pent-2-enoate?
ethyl 2-amino-5-fluoro-4,4-bis(fluoromethyl)pent-2-enoate has a molecular weight of 225.21 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-fluoro-4,4-bis(fluoromethyl)pent-2-enoate is sourced from PubChem (CID 177311065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).