ethyl 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoate

C12H13F4NO2 — CID 58288421

IUPACethyl 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(c1ccc(F)c(N)c1)C(F)(F)F
InChIInChI=1S/C12H13F4NO2/c1-2-19-11(18)6-8(12(14,15)16)7-3-4-9(13)10(17)5-7/h3-5,8H,2,6,17H2,1H3
InChIKeyBIWBAASYRRGXCG-UHFFFAOYSA-N
MW279.23 g/mol
LogP3.01
Rot. Bonds4

About ethyl 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoate

ethyl 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoate (PubChem CID 58288421) has the molecular formula C12H13F4NO2 and a molecular weight of 279.23 g/mol. Its IUPAC name is ethyl 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoate
PubChem CID58288421
Molecular FormulaC12H13F4NO2
Molecular Weight279.23 g/mol
Exact Mass279.09
IUPAC Nameethyl 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(c1ccc(F)c(N)c1)C(F)(F)F
InChIInChI=1S/C12H13F4NO2/c1-2-19-11(18)6-8(12(14,15)16)7-3-4-9(13)10(17)5-7/h3-5,8H,2,6,17H2,1H3
InChIKeyBIWBAASYRRGXCG-UHFFFAOYSA-N
XLogP3.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoate (CID 58288421) is ethyl 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoate is CCOC(=O)CC(c1ccc(F)c(N)c1)C(F)(F)F.
What is the InChIKey of ethyl 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoate?
The InChIKey is BIWBAASYRRGXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2/c1-2-19-11(18)6-8(12(14,15)16)7-3-4-9(13)10(17)5-7/h3-5,8H,2,6,17H2,1H3.
What are the key properties of ethyl 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoate?
ethyl 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoate has a molecular weight of 279.23 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 58288421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).