ethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate

C9H13F2NO2 — CID 165462770

IUPACethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate
SMILESC#CCCNCC(F)(F)C(=O)OCC
InChIInChI=1S/C9H13F2NO2/c1-3-5-6-12-7-9(10,11)8(13)14-4-2/h1,12H,4-7H2,2H3
InChIKeyFCTZTTNXRBHIEI-UHFFFAOYSA-N
MW205.20 g/mol
LogP0.80
Rot. Bonds6

About ethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate

ethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate (PubChem CID 165462770) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is ethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate
PubChem CID165462770
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Nameethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate
SMILESC#CCCNCC(F)(F)C(=O)OCC
InChIInChI=1S/C9H13F2NO2/c1-3-5-6-12-7-9(10,11)8(13)14-4-2/h1,12H,4-7H2,2H3
InChIKeyFCTZTTNXRBHIEI-UHFFFAOYSA-N
XLogP0.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-fluoro-2-propylhex-5-ynoate
CID 175404100
diethyl 2-but-3-ynyl-2-ethylpropanedioate
CID 103972995
tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate
CID 10972404
ethyl N-but-3-ynylcarbamate
CID 22313149
ethyl 3-(cyclopropylamino)-2,2-difluoropropanoate
CID 143913167
ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
CID 139536341
diethyl 2,2,9,9-tetrafluorodecanedioate
CID 10065200
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517
ethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate
CID 162539839
ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate
CID 10467013
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
ethyl 2-fluoro-2-methylpentanoate
CID 157367290

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate (CID 165462770) is ethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate is C#CCCNCC(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate?
The InChIKey is FCTZTTNXRBHIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-3-5-6-12-7-9(10,11)8(13)14-4-2/h1,12H,4-7H2,2H3.
What are the key properties of ethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate?
ethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate has a molecular weight of 205.20 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate is sourced from PubChem (CID 165462770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).