1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene

C12F16 — CID 172717406

IUPAC1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene
SMILESFC(F)=C(F)c1c(F)c(F)c(F)c(F)c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12F16/c13-3-1(4(14)8(18)19)2(5(15)7(17)6(3)16)9(20,21)10(22,23)11(24,25)12(26,27)28
InChIKeyGAYOEYUFRPNRFS-UHFFFAOYSA-N
MW448.10 g/mol
LogP6.70
Rot. Bonds4

About 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene

1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene (PubChem CID 172717406) has the molecular formula C12F16 and a molecular weight of 448.10 g/mol. Its IUPAC name is 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene.

Molecular Properties

Compound Name1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene
PubChem CID172717406
Molecular FormulaC12F16
Molecular Weight448.10 g/mol
Exact Mass447.97
IUPAC Name1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene
SMILESFC(F)=C(F)c1c(F)c(F)c(F)c(F)c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12F16/c13-3-1(4(14)8(18)19)2(5(15)7(17)6(3)16)9(20,21)10(22,23)11(24,25)12(26,27)28
InChIKeyGAYOEYUFRPNRFS-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.10
LogP ≤ 56.70
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5-pentafluoro-6-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enyl)benzene
CID 141281637
dichloro-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)silane;dichloro-(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]silane
CID 160824364
2,3,4-trifluoro-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl)-6-(trifluoromethyl)phenol
CID 139749074
2,3,4-trifluoro-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-6-(trifluoromethyl)phenol
CID 139749065
1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene
CID 162617566
1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene
CID 139824296
1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]benzene
CID 54510849
2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid
CID 139920698
1-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)ethenyl]-2,3,4,5,6-pentafluorobenzene
CID 87663309
(Z)-2,2,3,3,4,4,4-heptafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-(2,3,4,5,6-pentafluorophenyl)butan-1-imine
CID 11071967
(4E)-2,3,6-trifluoro-4-[2,2,3,3,3-pentafluoro-1-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]propylidene]cyclohexa-2,5-dien-1-one
CID 146021213
potassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate
CID 141230624

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene?
The IUPAC name of 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene (CID 172717406) is 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene.
What is the SMILES notation for 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene?
The canonical SMILES for 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene is FC(F)=C(F)c1c(F)c(F)c(F)c(F)c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene?
The InChIKey is GAYOEYUFRPNRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F16/c13-3-1(4(14)8(18)19)2(5(15)7(17)6(3)16)9(20,21)10(22,23)11(24,25)12(26,27)28.
What are the key properties of 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene?
1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene has a molecular weight of 448.10 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene is sourced from PubChem (CID 172717406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).