7-[bis(prop-2-enyl)amino]-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoic acid

C13H11F10NO3 — CID 21156345

IUPAC7-[bis(prop-2-enyl)amino]-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoic acid
SMILESC=CCN(CC=C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C13H11F10NO3/c1-3-5-24(6-4-2)7(25)9(14,15)11(18,19)13(22,23)12(20,21)10(16,17)8(26)27/h3-4H,1-2,5-6H2,(H,26,27)
InChIKeyQOTBVKUMUNJBIJ-UHFFFAOYSA-N
MW419.22 g/mol
LogP3.45
Rot. Bonds10

About 7-[bis(prop-2-enyl)amino]-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoic acid

7-[bis(prop-2-enyl)amino]-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoic acid (PubChem CID 21156345) has the molecular formula C13H11F10NO3 and a molecular weight of 419.22 g/mol. Its IUPAC name is 7-[bis(prop-2-enyl)amino]-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-[bis(prop-2-enyl)amino]-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoic acid
PubChem CID21156345
Molecular FormulaC13H11F10NO3
Molecular Weight419.22 g/mol
Exact Mass419.06
IUPAC Name7-[bis(prop-2-enyl)amino]-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoic acid
SMILESC=CCN(CC=C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C13H11F10NO3/c1-3-5-24(6-4-2)7(25)9(14,15)11(18,19)13(22,23)12(20,21)10(16,17)8(26)27/h3-4H,1-2,5-6H2,(H,26,27)
InChIKeyQOTBVKUMUNJBIJ-UHFFFAOYSA-N
XLogP3.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.22
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[bis(prop-2-enyl)amino]-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoic acid with MolForge

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Related Compounds

6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N,N-bis(prop-2-enyl)hexanamide
CID 3525541
2,2,3,3,4,4,5,5,6,6-decafluoroheptanedioic acid
CID 4118201
2,2,2-trichloro-N,N-bis(prop-2-enyl)acetamide
CID 736559
chromium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 170845067
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
CID 165363579
3,3,3-trifluoro-N,N-bis(prop-2-enyl)propanamide
CID 176847603
2,2,3,4,4-pentafluoro-3-prop-2-enoxypentanedioic acid
CID 88753540
2,2,2-trifluoro-N-(2-methylprop-2-enyl)-N-prop-2-enylacetamide
CID 58683581
alumane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 175046918
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid;hydrochloride
CID 162574221
CID 87197616
CID 87197616
silver;2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
CID 142472251

Frequently Asked Questions

What is the IUPAC name of 7-[bis(prop-2-enyl)amino]-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoic acid?
The IUPAC name of 7-[bis(prop-2-enyl)amino]-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoic acid (CID 21156345) is 7-[bis(prop-2-enyl)amino]-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoic acid.
What is the SMILES notation for 7-[bis(prop-2-enyl)amino]-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoic acid?
The canonical SMILES for 7-[bis(prop-2-enyl)amino]-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoic acid is C=CCN(CC=C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O.
What is the InChIKey of 7-[bis(prop-2-enyl)amino]-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoic acid?
The InChIKey is QOTBVKUMUNJBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F10NO3/c1-3-5-24(6-4-2)7(25)9(14,15)11(18,19)13(22,23)12(20,21)10(16,17)8(26)27/h3-4H,1-2,5-6H2,(H,26,27).
What are the key properties of 7-[bis(prop-2-enyl)amino]-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoic acid?
7-[bis(prop-2-enyl)amino]-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoic acid has a molecular weight of 419.22 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bis(prop-2-enyl)amino]-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoic acid is sourced from PubChem (CID 21156345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).