methyl 3,3-bis(diethylamino)-2,3-difluoropropanoate

C12H24F2N2O2 — CID 12698016

IUPACmethyl 3,3-bis(diethylamino)-2,3-difluoropropanoate
SMILESCCN(CC)C(F)(C(F)C(=O)OC)N(CC)CC
InChIInChI=1S/C12H24F2N2O2/c1-6-15(7-2)12(14,16(8-3)9-4)10(13)11(17)18-5/h10H,6-9H2,1-5H3
InChIKeyXXVKPNRJFPJZQO-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.80
Rot. Bonds8

About methyl 3,3-bis(diethylamino)-2,3-difluoropropanoate

methyl 3,3-bis(diethylamino)-2,3-difluoropropanoate (PubChem CID 12698016) has the molecular formula C12H24F2N2O2 and a molecular weight of 266.33 g/mol. Its IUPAC name is methyl 3,3-bis(diethylamino)-2,3-difluoropropanoate.

Molecular Properties

Compound Namemethyl 3,3-bis(diethylamino)-2,3-difluoropropanoate
PubChem CID12698016
Molecular FormulaC12H24F2N2O2
Molecular Weight266.33 g/mol
Exact Mass266.18
IUPAC Namemethyl 3,3-bis(diethylamino)-2,3-difluoropropanoate
SMILESCCN(CC)C(F)(C(F)C(=O)OC)N(CC)CC
InChIInChI=1S/C12H24F2N2O2/c1-6-15(7-2)12(14,16(8-3)9-4)10(13)11(17)18-5/h10H,6-9H2,1-5H3
InChIKeyXXVKPNRJFPJZQO-UHFFFAOYSA-N
XLogP1.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(diethylamino)-2,3,3-trifluoropropanoate
CID 134893756
methyl 2,3,3,4,4-pentafluorobutanoate
CID 20600114
methyl 2,5,5,5-tetrafluoro-4-methylpentanoate
CID 152605145
methyl (2S)-2-amino-3,3-difluoropentanoate
CID 131230044
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
CID 174453515
methyl 2-fluorododecanoate
CID 86171800
dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate
CID 139808891
methyl (2R)-2-fluorodecanoate
CID 11333185
methyl 3-[ethyl(propan-2-yl)amino]-2-methylbutanoate
CID 79407101
methyl (2R)-2-(diethylamino)butanoate
CID 30030921
N,N-diethyl-2,3,3,3-tetrafluoropropanamide
CID 2774042

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-bis(diethylamino)-2,3-difluoropropanoate?
The IUPAC name of methyl 3,3-bis(diethylamino)-2,3-difluoropropanoate (CID 12698016) is methyl 3,3-bis(diethylamino)-2,3-difluoropropanoate.
What is the SMILES notation for methyl 3,3-bis(diethylamino)-2,3-difluoropropanoate?
The canonical SMILES for methyl 3,3-bis(diethylamino)-2,3-difluoropropanoate is CCN(CC)C(F)(C(F)C(=O)OC)N(CC)CC.
What is the InChIKey of methyl 3,3-bis(diethylamino)-2,3-difluoropropanoate?
The InChIKey is XXVKPNRJFPJZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F2N2O2/c1-6-15(7-2)12(14,16(8-3)9-4)10(13)11(17)18-5/h10H,6-9H2,1-5H3.
What are the key properties of methyl 3,3-bis(diethylamino)-2,3-difluoropropanoate?
methyl 3,3-bis(diethylamino)-2,3-difluoropropanoate has a molecular weight of 266.33 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-bis(diethylamino)-2,3-difluoropropanoate is sourced from PubChem (CID 12698016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).