2,2-difluoroethyl 4-formamidobutanoate

C7H11F2NO3 — CID 166769091

IUPAC2,2-difluoroethyl 4-formamidobutanoate
SMILESO=CNCCCC(=O)OCC(F)F
InChIInChI=1S/C7H11F2NO3/c8-6(9)4-13-7(12)2-1-3-10-5-11/h5-6H,1-4H2,(H,10,11)
InChIKeyHUPMCHRPNLORHR-UHFFFAOYSA-N
MW195.16 g/mol
LogP0.32
Rot. Bonds7

About 2,2-difluoroethyl 4-formamidobutanoate

2,2-difluoroethyl 4-formamidobutanoate (PubChem CID 166769091) has the molecular formula C7H11F2NO3 and a molecular weight of 195.16 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-formamidobutanoate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-formamidobutanoate
PubChem CID166769091
Molecular FormulaC7H11F2NO3
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Name2,2-difluoroethyl 4-formamidobutanoate
SMILESO=CNCCCC(=O)OCC(F)F
InChIInChI=1S/C7H11F2NO3/c8-6(9)4-13-7(12)2-1-3-10-5-11/h5-6H,1-4H2,(H,10,11)
InChIKeyHUPMCHRPNLORHR-UHFFFAOYSA-N
XLogP0.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 6-formamidohexanoate
CID 12006461
propyl 7-formamidoheptanoate
CID 54319658
5-(2-formamidoethoxy)-5-oxopentanoic acid
CID 88935057
1,3-dioxolan-2-ylmethyl 6-formamidohexanoate
CID 142134217
N-[3-(difluoromethoxy)propyl]formamide
CID 130901466
ethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate
CID 103209827
2-methylpropyl 5-[2-[2-[2-[[4-(2-methylpropoxy)-4-oxobutyl]amino]ethoxy]ethoxy]ethylamino]pentanoate
CID 134487391
ethyl 4-[[(E)-3-amino-2-fluoro-3-oxoprop-1-enyl]amino]butanoate
CID 89041618
ethyl 3-aminopropanoate;ethyl 3-formamidopropanoate
CID 19964836
5-(2,2-difluoroethoxy)pentanehydrazide
CID 82009779
2-methylpropyl 6-(methylamino)hexanoate
CID 135294168
N-(5-amino-5-sulfanylidenepentyl)formamide
CID 64992008

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-formamidobutanoate?
The IUPAC name of 2,2-difluoroethyl 4-formamidobutanoate (CID 166769091) is 2,2-difluoroethyl 4-formamidobutanoate.
What is the SMILES notation for 2,2-difluoroethyl 4-formamidobutanoate?
The canonical SMILES for 2,2-difluoroethyl 4-formamidobutanoate is O=CNCCCC(=O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl 4-formamidobutanoate?
The InChIKey is HUPMCHRPNLORHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO3/c8-6(9)4-13-7(12)2-1-3-10-5-11/h5-6H,1-4H2,(H,10,11).
What are the key properties of 2,2-difluoroethyl 4-formamidobutanoate?
2,2-difluoroethyl 4-formamidobutanoate has a molecular weight of 195.16 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-formamidobutanoate is sourced from PubChem (CID 166769091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).