ethyl 4-amino-6,6-difluorohex-2-ynoate

C8H11F2NO2 — CID 165467100

IUPACethyl 4-amino-6,6-difluorohex-2-ynoate
SMILESCCOC(=O)C#CC(N)CC(F)F
InChIInChI=1S/C8H11F2NO2/c1-2-13-8(12)4-3-6(11)5-7(9)10/h6-7H,2,5,11H2,1H3
InChIKeyGWTNRLUHQGVAKP-UHFFFAOYSA-N
MW191.18 g/mol
LogP0.54
Rot. Bonds3

About ethyl 4-amino-6,6-difluorohex-2-ynoate

ethyl 4-amino-6,6-difluorohex-2-ynoate (PubChem CID 165467100) has the molecular formula C8H11F2NO2 and a molecular weight of 191.18 g/mol. Its IUPAC name is ethyl 4-amino-6,6-difluorohex-2-ynoate.

Molecular Properties

Compound Nameethyl 4-amino-6,6-difluorohex-2-ynoate
PubChem CID165467100
Molecular FormulaC8H11F2NO2
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Nameethyl 4-amino-6,6-difluorohex-2-ynoate
SMILESCCOC(=O)C#CC(N)CC(F)F
InChIInChI=1S/C8H11F2NO2/c1-2-13-8(12)4-3-6(11)5-7(9)10/h6-7H,2,5,11H2,1H3
InChIKeyGWTNRLUHQGVAKP-UHFFFAOYSA-N
XLogP0.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-5-methoxypent-2-ynoate
CID 165467089
ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)
CID 167666634
ethyl 2,4,4-trifluorobutanoate
CID 142778166
ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate
CID 12070347
ethyl 4-(methylcarbamoyloxy)pent-2-ynoate
CID 15057367
4-ethoxy-4-oxobut-2-ynoate
CID 71360575
ethyl 5,5,5-trifluoropent-2-ynoate
CID 130116152
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
ethyl 4-hydroxy-4-methylpent-2-ynoate
CID 11228926
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl (2R)-2-amino-3,3-difluoropropanoate;hydrochloride
CID 91928398
ethyl 5,5-dimethyl-4-oxohex-2-ynoate
CID 71445796

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-6,6-difluorohex-2-ynoate?
The IUPAC name of ethyl 4-amino-6,6-difluorohex-2-ynoate (CID 165467100) is ethyl 4-amino-6,6-difluorohex-2-ynoate.
What is the SMILES notation for ethyl 4-amino-6,6-difluorohex-2-ynoate?
The canonical SMILES for ethyl 4-amino-6,6-difluorohex-2-ynoate is CCOC(=O)C#CC(N)CC(F)F.
What is the InChIKey of ethyl 4-amino-6,6-difluorohex-2-ynoate?
The InChIKey is GWTNRLUHQGVAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO2/c1-2-13-8(12)4-3-6(11)5-7(9)10/h6-7H,2,5,11H2,1H3.
What are the key properties of ethyl 4-amino-6,6-difluorohex-2-ynoate?
ethyl 4-amino-6,6-difluorohex-2-ynoate has a molecular weight of 191.18 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-6,6-difluorohex-2-ynoate is sourced from PubChem (CID 165467100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).