2-(diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C10H14F7NO2 — CID 91698990

IUPAC2-(diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCN(CC)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F7NO2/c1-3-18(4-2)5-6-20-7(19)8(11,12)9(13,14)10(15,16)17/h3-6H2,1-2H3
InChIKeyJESWGFQKEPOKSS-UHFFFAOYSA-N
MW313.21 g/mol
LogP2.70
Rot. Bonds7

About 2-(diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-(diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91698990) has the molecular formula C10H14F7NO2 and a molecular weight of 313.21 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91698990
Molecular FormulaC10H14F7NO2
Molecular Weight313.21 g/mol
Exact Mass313.09
IUPAC Name2-(diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCN(CC)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F7NO2/c1-3-18(4-2)5-6-20-7(19)8(11,12)9(13,14)10(15,16)17/h3-6H2,1-2H3
InChIKeyJESWGFQKEPOKSS-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methanamine, bis(2-trifluoroacetoxyethyl)-
CID 603532
Ethanamine, N,N-bis(2-trifluoroacetoxyethyl)-
CID 607729
2-(Diethylamino)ethyl 2,2,3,3,3-pentafluoropropanoate
CID 57824068
2-(Diethylamino)ethyl 2,2,2-trifluoroacetate
CID 59204074
(Ethylazanediyl)bis(ethane-2,1-diyl) bis(2,2,3,3,3-pentafluoropropanoate)
CID 91738534
Amine, N,N,N-tris(2-trifluoroacetoxyethyl)-
CID 587991
(Butylazanediyl)bis(ethane-2,1-diyl) bis(2,2,2-trifluoroacetate)
CID 91717616
2-(N-Ethyl-2,2,3,3,3-pentafluoropropanamido)ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91733397
2-(2,2,3,3,4,4,4-Heptafluoro-N-methylbutanamido)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91737614
2-(N-Ethyl-2,2,3,3,4,4,4-heptafluorobutanamido)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91738821
Ethyldiethanolamine bis(heptafluorobutyrate)
CID 91741522
(Butylazanediyl)bis(ethane-2,1-diyl) bis(2,2,3,3,4,4,4-heptafluorobutanoate)
CID 91742671

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-(diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91698990) is 2-(diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-(diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-(diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCN(CC)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is JESWGFQKEPOKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F7NO2/c1-3-18(4-2)5-6-20-7(19)8(11,12)9(13,14)10(15,16)17/h3-6H2,1-2H3.
What are the key properties of 2-(diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-(diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 313.21 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91698990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).