N,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C12H17F6NO3 — CID 159940751

IUPACN,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCN(CC)C(=O)C(C)C.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H17NO.C4F6O2/c1-5-9(6-2)8(10)7(3)4;5-3(6,7)1(11)2(12)4(8,9)10/h7H,5-6H2,1-4H3;
InChIKeyOAVPCJFEJZZWSX-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.76
Rot. Bonds4

About N,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

N,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159940751) has the molecular formula C12H17F6NO3 and a molecular weight of 337.26 g/mol. Its IUPAC name is N,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound NameN,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID159940751
Molecular FormulaC12H17F6NO3
Molecular Weight337.26 g/mol
Exact Mass337.11
IUPAC NameN,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCN(CC)C(=O)C(C)C.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H17NO.C4F6O2/c1-5-9(6-2)8(10)7(3)4;5-3(6,7)1(11)2(12)4(8,9)10/h7H,5-6H2,1-4H3;
InChIKeyOAVPCJFEJZZWSX-UHFFFAOYSA-N
XLogP2.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2,3,3,3-tetrafluoropropanamide
CID 2774042
N-(2-chloroethyl)-N-ethyl-2-methylpropanamide
CID 63395001
N-ethyl-2-methyl-N-(2-methylprop-2-enyl)propanamide
CID 60660134
N,N-diethyl-3-oxo-2-(trifluoromethyl)butanamide
CID 87943622
N,N,N',N'-tetraethyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide
CID 141227634
(2S)-N,N-diethyl-2-methylbutanamide
CID 158106259
ethyl 2-[ethyl(2-methylpropanoyl)amino]acetate
CID 61021514
N-ethyl-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 91015016
2,2-dichloro-N,N-diethylacetamide
CID 141409453
N-ethyl-N-(2-ethylbutyl)-2,2,2-trifluoroacetamide
CID 62491296
2-[[3-(diethylamino)-1,1-difluoro-2-methyl-3-oxopropoxy]-difluoromethyl]-N,N-diethylbutanamide
CID 162606211
3-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-2,2,3-trimethylbutanoic acid
CID 65265678

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of N,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159940751) is N,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for N,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for N,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCN(CC)C(=O)C(C)C.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is OAVPCJFEJZZWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO.C4F6O2/c1-5-9(6-2)8(10)7(3)4;5-3(6,7)1(11)2(12)4(8,9)10/h7H,5-6H2,1-4H3;.
What are the key properties of N,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
N,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 337.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159940751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).