2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)aniline

C12H2F15NO — CID 139811452

IUPAC2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)aniline
SMILESNc1c(F)c(F)c(F)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1F
InChIInChI=1S/C12H2F15NO/c13-1-2(14)5(28)4(16)6(3(1)15)29-8(18)7(17)9(19,20)10(21,22)11(23,24)12(25,26)27/h28H2
InChIKeyKOQRNNYIVZCNNK-UHFFFAOYSA-N
MW461.12 g/mol
LogP5.78
Rot. Bonds5

About 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)aniline

2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)aniline (PubChem CID 139811452) has the molecular formula C12H2F15NO and a molecular weight of 461.12 g/mol. Its IUPAC name is 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)aniline.

Molecular Properties

Compound Name2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)aniline
PubChem CID139811452
Molecular FormulaC12H2F15NO
Molecular Weight461.12 g/mol
Exact Mass460.99
IUPAC Name2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)aniline
SMILESNc1c(F)c(F)c(F)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1F
InChIInChI=1S/C12H2F15NO/c13-1-2(14)5(28)4(16)6(3(1)15)29-8(18)7(17)9(19,20)10(21,22)11(23,24)12(25,26)27/h28H2
InChIKeyKOQRNNYIVZCNNK-UHFFFAOYSA-N
XLogP5.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.12
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline
CID 139811474
3,4,6-trifluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine
CID 150127473
4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine
CID 150593958
1,2,3,4,5-pentafluoro-6-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enyl)benzene
CID 141281637
3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline
CID 139811454
CID 162322327
CID 162322327
1,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-(2,2,3,3,3-pentafluoropropoxy)hex-1-ene
CID 175759797
1,1,1,2,2,3,3,4,4,5,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosafluorododec-5-ene
CID 85237088
1-ethoxy-1,2,3,3,4,4,5,5,5-nonafluoropent-1-ene
CID 172692823
[3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
CID 139647942
1-ethenyl-4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene
CID 88657051
3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid
CID 139811395

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)aniline?
The IUPAC name of 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)aniline (CID 139811452) is 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)aniline.
What is the SMILES notation for 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)aniline?
The canonical SMILES for 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)aniline is Nc1c(F)c(F)c(F)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1F.
What is the InChIKey of 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)aniline?
The InChIKey is KOQRNNYIVZCNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F15NO/c13-1-2(14)5(28)4(16)6(3(1)15)29-8(18)7(17)9(19,20)10(21,22)11(23,24)12(25,26)27/h28H2.
What are the key properties of 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)aniline?
2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)aniline has a molecular weight of 461.12 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)aniline is sourced from PubChem (CID 139811452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).