ethane;1,2,3,4,5-pentafluoro-6-[(2Z,4E,6Z)-2,3,5,6-tetrafluoroocta-2,4,6-trien-4-yl]benzene

C16H13F9 — CID 156733222

IUPACethane;1,2,3,4,5-pentafluoro-6-[(2Z,4E,6Z)-2,3,5,6-tetrafluoroocta-2,4,6-trien-4-yl]benzene
SMILESC/C=C(F)/C(F)=C(C(\F)=C(/C)F)/c1c(F)c(F)c(F)c(F)c1F.CC
InChIInChI=1S/C14H7F9.C2H6/c1-3-5(16)9(18)6(8(17)4(2)15)7-10(19)12(21)14(23)13(22)11(7)20;1-2/h3H,1-2H3;1-2H3/b5-3-,8-4-,9-6+;
InChIKeyQZRPTWVBPDAXHM-ASNDAQBLSA-N
MW376.26 g/mol
LogP7.13
Rot. Bonds3

About ethane;1,2,3,4,5-pentafluoro-6-[(2Z,4E,6Z)-2,3,5,6-tetrafluoroocta-2,4,6-trien-4-yl]benzene

ethane;1,2,3,4,5-pentafluoro-6-[(2Z,4E,6Z)-2,3,5,6-tetrafluoroocta-2,4,6-trien-4-yl]benzene (PubChem CID 156733222) has the molecular formula C16H13F9 and a molecular weight of 376.26 g/mol. Its IUPAC name is ethane;1,2,3,4,5-pentafluoro-6-[(2Z,4E,6Z)-2,3,5,6-tetrafluoroocta-2,4,6-trien-4-yl]benzene.

Molecular Properties

Compound Nameethane;1,2,3,4,5-pentafluoro-6-[(2Z,4E,6Z)-2,3,5,6-tetrafluoroocta-2,4,6-trien-4-yl]benzene
PubChem CID156733222
Molecular FormulaC16H13F9
Molecular Weight376.26 g/mol
Exact Mass376.09
IUPAC Nameethane;1,2,3,4,5-pentafluoro-6-[(2Z,4E,6Z)-2,3,5,6-tetrafluoroocta-2,4,6-trien-4-yl]benzene
SMILESC/C=C(F)/C(F)=C(C(\F)=C(/C)F)/c1c(F)c(F)c(F)c(F)c1F.CC
InChIInChI=1S/C14H7F9.C2H6/c1-3-5(16)9(18)6(8(17)4(2)15)7-10(19)12(21)14(23)13(22)11(7)20;1-2/h3H,1-2H3;1-2H3/b5-3-,8-4-,9-6+;
InChIKeyQZRPTWVBPDAXHM-ASNDAQBLSA-N
XLogP7.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.26
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1,2,3,4,5-pentafluoro-6-[(2Z,4E,6Z)-2,3,5,6-tetrafluoroocta-2,4,6-trien-4-yl]benzene?
The IUPAC name of ethane;1,2,3,4,5-pentafluoro-6-[(2Z,4E,6Z)-2,3,5,6-tetrafluoroocta-2,4,6-trien-4-yl]benzene (CID 156733222) is ethane;1,2,3,4,5-pentafluoro-6-[(2Z,4E,6Z)-2,3,5,6-tetrafluoroocta-2,4,6-trien-4-yl]benzene.
What is the SMILES notation for ethane;1,2,3,4,5-pentafluoro-6-[(2Z,4E,6Z)-2,3,5,6-tetrafluoroocta-2,4,6-trien-4-yl]benzene?
The canonical SMILES for ethane;1,2,3,4,5-pentafluoro-6-[(2Z,4E,6Z)-2,3,5,6-tetrafluoroocta-2,4,6-trien-4-yl]benzene is C/C=C(F)/C(F)=C(C(\F)=C(/C)F)/c1c(F)c(F)c(F)c(F)c1F.CC.
What is the InChIKey of ethane;1,2,3,4,5-pentafluoro-6-[(2Z,4E,6Z)-2,3,5,6-tetrafluoroocta-2,4,6-trien-4-yl]benzene?
The InChIKey is QZRPTWVBPDAXHM-ASNDAQBLSA-N. The full InChI is InChI=1S/C14H7F9.C2H6/c1-3-5(16)9(18)6(8(17)4(2)15)7-10(19)12(21)14(23)13(22)11(7)20;1-2/h3H,1-2H3;1-2H3/b5-3-,8-4-,9-6+;.
What are the key properties of ethane;1,2,3,4,5-pentafluoro-6-[(2Z,4E,6Z)-2,3,5,6-tetrafluoroocta-2,4,6-trien-4-yl]benzene?
ethane;1,2,3,4,5-pentafluoro-6-[(2Z,4E,6Z)-2,3,5,6-tetrafluoroocta-2,4,6-trien-4-yl]benzene has a molecular weight of 376.26 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,2,3,4,5-pentafluoro-6-[(2Z,4E,6Z)-2,3,5,6-tetrafluoroocta-2,4,6-trien-4-yl]benzene is sourced from PubChem (CID 156733222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).