sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate

C13H11F13NNaO3 — CID 146077694

IUPACsodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate
SMILESCCCCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-].[Na+]
InChIInChI=1S/C13H12F13NO3.Na/c1-2-3-4-5(6(28)29)27-7(30)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26;/h5H,2-4H2,1H3,(H,27,30)(H,28,29);/q;+1/p-1
InChIKeyOQOPWDUCSMVCMC-UHFFFAOYSA-M
MW499.20 g/mol
LogP0.15
Rot. Bonds10

About sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate

sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate (PubChem CID 146077694) has the molecular formula C13H11F13NNaO3 and a molecular weight of 499.20 g/mol. Its IUPAC name is sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate.

Molecular Properties

Compound Namesodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate
PubChem CID146077694
Molecular FormulaC13H11F13NNaO3
Molecular Weight499.20 g/mol
Exact Mass499.04
IUPAC Namesodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate
SMILESCCCCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-].[Na+]
InChIInChI=1S/C13H12F13NO3.Na/c1-2-3-4-5(6(28)29)27-7(30)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26;/h5H,2-4H2,1H3,(H,27,30)(H,28,29);/q;+1/p-1
InChIKeyOQOPWDUCSMVCMC-UHFFFAOYSA-M
XLogP0.15
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.20
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate 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

(2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate
CID 7038436
sodium 2,6-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)hexanoate
CID 146051291
2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid
CID 3548401
2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide
CID 3633560
hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
CID 91745353
(4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate
CID 71408430
(2R)-2-acetamidohexanoate
CID 6995105
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-pentylnonanamide
CID 4165117
octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
CID 91745600
heptadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
CID 91745612
N-dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 4072472
sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 141479931

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate?
The IUPAC name of sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate (CID 146077694) is sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate.
What is the SMILES notation for sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate?
The canonical SMILES for sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate is CCCCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate?
The InChIKey is OQOPWDUCSMVCMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12F13NO3.Na/c1-2-3-4-5(6(28)29)27-7(30)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26;/h5H,2-4H2,1H3,(H,27,30)(H,28,29);/q;+1/p-1.
What are the key properties of sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate?
sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate has a molecular weight of 499.20 g/mol, XLogP of 0.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate is sourced from PubChem (CID 146077694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).