methyl 2,4,4,4-tetrafluoro-3-iminobutanoate

C5H5F4NO2 — CID 57150975

IUPACmethyl 2,4,4,4-tetrafluoro-3-iminobutanoate
SMILES[H]/N=C(\C(F)C(=O)OC)C(F)(F)F
InChIInChI=1S/C5H5F4NO2/c1-12-4(11)2(6)3(10)5(7,8)9/h2,10H,1H3/b10-3+
InChIKeyFXRNTUFICSWVDG-XCVCLJGOSA-N
MW187.09 g/mol
LogP1.08
Rot. Bonds2

About methyl 2,4,4,4-tetrafluoro-3-iminobutanoate

methyl 2,4,4,4-tetrafluoro-3-iminobutanoate (PubChem CID 57150975) has the molecular formula C5H5F4NO2 and a molecular weight of 187.09 g/mol. Its IUPAC name is methyl 2,4,4,4-tetrafluoro-3-iminobutanoate.

Molecular Properties

Compound Namemethyl 2,4,4,4-tetrafluoro-3-iminobutanoate
PubChem CID57150975
Molecular FormulaC5H5F4NO2
Molecular Weight187.09 g/mol
Exact Mass187.03
IUPAC Namemethyl 2,4,4,4-tetrafluoro-3-iminobutanoate
SMILES[H]/N=C(\C(F)C(=O)OC)C(F)(F)F
InChIInChI=1S/C5H5F4NO2/c1-12-4(11)2(6)3(10)5(7,8)9/h2,10H,1H3/b10-3+
InChIKeyFXRNTUFICSWVDG-XCVCLJGOSA-N
XLogP1.08
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.09
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid
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methyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
CID 171703353
methyl 3,3,4,4-tetrafluorobutanoate
CID 131228830
methyl 3-fluoro-2-hydroxy-3-methylbutanoate
CID 15136874
methyl 2-bromo-3,3,3-trifluoropropanoate
CID 2782385
methyl 2-hydroxy-3-(2,2,3,3-tetrafluoropropanoylamino)propanoate
CID 103958229
methyl 2-(2,2,2-trifluoroacetyl)pentanoate
CID 11042055
methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate
CID 175407875
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CID 72737807

Frequently Asked Questions

What is the IUPAC name of methyl 2,4,4,4-tetrafluoro-3-iminobutanoate?
The IUPAC name of methyl 2,4,4,4-tetrafluoro-3-iminobutanoate (CID 57150975) is methyl 2,4,4,4-tetrafluoro-3-iminobutanoate.
What is the SMILES notation for methyl 2,4,4,4-tetrafluoro-3-iminobutanoate?
The canonical SMILES for methyl 2,4,4,4-tetrafluoro-3-iminobutanoate is [H]/N=C(\C(F)C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2,4,4,4-tetrafluoro-3-iminobutanoate?
The InChIKey is FXRNTUFICSWVDG-XCVCLJGOSA-N. The full InChI is InChI=1S/C5H5F4NO2/c1-12-4(11)2(6)3(10)5(7,8)9/h2,10H,1H3/b10-3+.
What are the key properties of methyl 2,4,4,4-tetrafluoro-3-iminobutanoate?
methyl 2,4,4,4-tetrafluoro-3-iminobutanoate has a molecular weight of 187.09 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,4,4-tetrafluoro-3-iminobutanoate is sourced from PubChem (CID 57150975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).