ethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate;2-methylprop-2-enoic acid

C15H20F9NO4 — CID 87121781

IUPACethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCOC(=O)NCCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F9NO2.C4H6O2/c1-2-23-7(22)21-6-5-9(14,15)8(12,13)3-4-10(16,17)11(18,19)20;1-3(2)4(5)6/h2-6H2,1H3,(H,21,22);1H2,2H3,(H,5,6)
InChIKeyHTJMQDVMARYOAF-UHFFFAOYSA-N
MW449.31 g/mol
LogP5.02
Rot. Bonds9

About ethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate;2-methylprop-2-enoic acid

ethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate;2-methylprop-2-enoic acid (PubChem CID 87121781) has the molecular formula C15H20F9NO4 and a molecular weight of 449.31 g/mol. Its IUPAC name is ethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Nameethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate;2-methylprop-2-enoic acid
PubChem CID87121781
Molecular FormulaC15H20F9NO4
Molecular Weight449.31 g/mol
Exact Mass449.12
IUPAC Nameethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCOC(=O)NCCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F9NO2.C4H6O2/c1-2-23-7(22)21-6-5-9(14,15)8(12,13)3-4-10(16,17)11(18,19)20;1-3(2)4(5)6/h2-6H2,1H3,(H,21,22);1H2,2H3,(H,5,6)
InChIKeyHTJMQDVMARYOAF-UHFFFAOYSA-N
XLogP5.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.31
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate
CID 87121782
ethyl N-(4,4,4-trifluorobutyl)carbamate
CID 79039127
ethyl N-(4-methylpent-4-enyl)carbamate
CID 123482675
ethyl N-propylcarbamate
CID 12199
2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid
CID 21072497
ethyl N-[2-(methylamino)ethyl]carbamate
CID 20763174
2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 89309082
ethyl N-(4,4,5,5-tetramethylhexyl)carbamate
CID 59093404
bis(2-methylprop-2-enoic acid);2,2,3,3-tetrafluorobutane-1,4-diol
CID 53446164
ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 3573557
2-(ethoxycarbonylamino)prop-2-enoic acid;polane
CID 173396232
methyl 2,2,5,5,6,6,9,9,10,10,10-undecafluorodecanoate
CID 87161863

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate;2-methylprop-2-enoic acid?
The IUPAC name of ethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate;2-methylprop-2-enoic acid (CID 87121781) is ethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate;2-methylprop-2-enoic acid.
What is the SMILES notation for ethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate;2-methylprop-2-enoic acid?
The canonical SMILES for ethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCOC(=O)NCCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate;2-methylprop-2-enoic acid?
The InChIKey is HTJMQDVMARYOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F9NO2.C4H6O2/c1-2-23-7(22)21-6-5-9(14,15)8(12,13)3-4-10(16,17)11(18,19)20;1-3(2)4(5)6/h2-6H2,1H3,(H,21,22);1H2,2H3,(H,5,6).
What are the key properties of ethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate;2-methylprop-2-enoic acid?
ethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate;2-methylprop-2-enoic acid has a molecular weight of 449.31 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate;2-methylprop-2-enoic acid is sourced from PubChem (CID 87121781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).