6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine

C13H6F13NO2 — CID 177495620

IUPAC6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine
SMILESNc1cc2c(cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCO2
InChIInChI=1S/C13H6F13NO2/c14-8(15,4-1-6-7(2-5(4)27)29-3-28-6)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-2H,3,27H2
InChIKeyPMXFLTSLRKDUAJ-UHFFFAOYSA-N
MW455.17 g/mol
LogP5.19
Rot. Bonds5

About 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine

6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine (PubChem CID 177495620) has the molecular formula C13H6F13NO2 and a molecular weight of 455.17 g/mol. Its IUPAC name is 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine
PubChem CID177495620
Molecular FormulaC13H6F13NO2
Molecular Weight455.17 g/mol
Exact Mass455.02
IUPAC Name6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine
SMILESNc1cc2c(cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCO2
InChIInChI=1S/C13H6F13NO2/c14-8(15,4-1-6-7(2-5(4)27)29-3-28-6)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-2H,3,27H2
InChIKeyPMXFLTSLRKDUAJ-UHFFFAOYSA-N
XLogP5.19
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.17
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine with MolForge

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Related Compounds

1,3-benzodioxole-5,6-diamine;dihydrate
CID 175096617
1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine
CID 157094804
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine
CID 84689779
6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine
CID 19431146
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312703
6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine
CID 55255862
(6-amino-1,3-benzodioxol-5-yl)phosphonic acid
CID 118959209
4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline
CID 19910088
2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol
CID 105424288
5-bromo-6-(2-fluoropropan-2-yl)-1,3-benzodioxole
CID 84710382
N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126040550
N-(1,3-benzodioxol-5-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
CID 5171743

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine (CID 177495620) is 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine is Nc1cc2c(cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCO2.
What is the InChIKey of 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine?
The InChIKey is PMXFLTSLRKDUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F13NO2/c14-8(15,4-1-6-7(2-5(4)27)29-3-28-6)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-2H,3,27H2.
What are the key properties of 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine?
6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine has a molecular weight of 455.17 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 177495620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).