ethyl 4,4-difluoro-3-formamidobutanoate

C7H11F2NO3 — CID 174664556

IUPACethyl 4,4-difluoro-3-formamidobutanoate
SMILESCCOC(=O)CC(NC=O)C(F)F
InChIInChI=1S/C7H11F2NO3/c1-2-13-6(12)3-5(7(8)9)10-4-11/h4-5,7H,2-3H2,1H3,(H,10,11)
InChIKeyHTBQHTPERFVYIL-UHFFFAOYSA-N
MW195.16 g/mol
LogP0.32
Rot. Bonds6

About ethyl 4,4-difluoro-3-formamidobutanoate

ethyl 4,4-difluoro-3-formamidobutanoate (PubChem CID 174664556) has the molecular formula C7H11F2NO3 and a molecular weight of 195.16 g/mol. Its IUPAC name is ethyl 4,4-difluoro-3-formamidobutanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-3-formamidobutanoate
PubChem CID174664556
Molecular FormulaC7H11F2NO3
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Nameethyl 4,4-difluoro-3-formamidobutanoate
SMILESCCOC(=O)CC(NC=O)C(F)F
InChIInChI=1S/C7H11F2NO3/c1-2-13-6(12)3-5(7(8)9)10-4-11/h4-5,7H,2-3H2,1H3,(H,10,11)
InChIKeyHTBQHTPERFVYIL-UHFFFAOYSA-N
XLogP0.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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'}

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Related Compounds

ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59184562
ethyl 3-[(1,1-difluoro-4-oxobutan-2-yl)amino]propanoate;methoxyethane
CID 155731810
ethyl 4-ethyl-3-(methylamino)hexanoate
CID 65236621
(2-ethoxy-2-oxoethyl) 2-hydroxyacetate
CID 57037342
CID 118525431
CID 118525431
ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
ethyl 3-fluoro-4-iodobutanoate
CID 75530091
diethyl 3-oxaldehydoylpentanedioate
CID 12902392
6-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl hexanedioate
CID 155066194
bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
CID 139903578
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286
ethyl (2S)-2-formamido-4-methylpentanoate
CID 54441995

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-3-formamidobutanoate?
The IUPAC name of ethyl 4,4-difluoro-3-formamidobutanoate (CID 174664556) is ethyl 4,4-difluoro-3-formamidobutanoate.
What is the SMILES notation for ethyl 4,4-difluoro-3-formamidobutanoate?
The canonical SMILES for ethyl 4,4-difluoro-3-formamidobutanoate is CCOC(=O)CC(NC=O)C(F)F.
What is the InChIKey of ethyl 4,4-difluoro-3-formamidobutanoate?
The InChIKey is HTBQHTPERFVYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO3/c1-2-13-6(12)3-5(7(8)9)10-4-11/h4-5,7H,2-3H2,1H3,(H,10,11).
What are the key properties of ethyl 4,4-difluoro-3-formamidobutanoate?
ethyl 4,4-difluoro-3-formamidobutanoate has a molecular weight of 195.16 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-3-formamidobutanoate is sourced from PubChem (CID 174664556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).