2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate

C12H10F13NO2 — CID 121454155

IUPAC2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F13NO2/c1-3-6(27)28-5-4-26(2)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h3H,1,4-5H2,2H3
InChIKeyOFVXNFKNKLONOS-UHFFFAOYSA-N
MW447.19 g/mol
LogP4.34
Rot. Bonds9

About 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate

2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate (PubChem CID 121454155) has the molecular formula C12H10F13NO2 and a molecular weight of 447.19 g/mol. Its IUPAC name is 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate
PubChem CID121454155
Molecular FormulaC12H10F13NO2
Molecular Weight447.19 g/mol
Exact Mass447.05
IUPAC Name2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F13NO2/c1-3-6(27)28-5-4-26(2)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h3H,1,4-5H2,2H3
InChIKeyOFVXNFKNKLONOS-UHFFFAOYSA-N
XLogP4.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.19
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;ethyl prop-2-enoate;hydrate
CID 175188589
2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate
CID 58855074
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
CID 52991911
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate
CID 121454157
10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-henicosafluorononadecyl prop-2-enoate
CID 175938284
2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate
CID 140831611
2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid
CID 160544595
2-[bis(methylamino)amino]ethyl prop-2-enoate
CID 150657470
7,7,8,8,9,9,10,10,10-nonafluorodecyl prop-2-enoate
CID 118106898
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluoro-2-methyltetradecyl) prop-2-enoate
CID 152676014
2-[methyl(2-methylheptan-2-yl)amino]ethyl prop-2-enoate
CID 89177334

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate?
The IUPAC name of 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate (CID 121454155) is 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate?
The canonical SMILES for 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate is C=CC(=O)OCCN(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate?
The InChIKey is OFVXNFKNKLONOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F13NO2/c1-3-6(27)28-5-4-26(2)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h3H,1,4-5H2,2H3.
What are the key properties of 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate?
2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate has a molecular weight of 447.19 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate is sourced from PubChem (CID 121454155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).