1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene

C14H3F19O — CID 15210911

IUPAC1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H3F19O/c15-3-2(11(25,26)27)4(16)6(18)7(5(3)17)34-1-9(21,22)12(28,29)14(32,33)13(30,31)10(23,24)8(19)20/h8H,1H2
InChIKeyBLRWFRIQBCQUNS-UHFFFAOYSA-N
MW548.14 g/mol
LogP7.08
Rot. Bonds8

About 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene

1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene (PubChem CID 15210911) has the molecular formula C14H3F19O and a molecular weight of 548.14 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
PubChem CID15210911
Molecular FormulaC14H3F19O
Molecular Weight548.14 g/mol
Exact Mass547.99
IUPAC Name1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H3F19O/c15-3-2(11(25,26)27)4(16)6(18)7(5(3)17)34-1-9(21,22)12(28,29)14(32,33)13(30,31)10(23,24)8(19)20/h8H,1H2
InChIKeyBLRWFRIQBCQUNS-UHFFFAOYSA-N
XLogP7.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.14
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2,2-difluoro-2-(fluoromethoxy)ethoxy]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
CID 88857732
CID 58700662
CID 58700662
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
CID 2781174
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy(trifluoro)-lambda4-sulfane
CID 12653219
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy(trimethyl)silane
CID 14981318
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate
CID 148576735
3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 137054094
1,2,3,4,5-pentafluoro-6-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]methyl]benzene
CID 15210912
azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate)
CID 165364093
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
CID 13155363
1-ethenyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)benzene
CID 59641467

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene (CID 15210911) is 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene is Fc1c(F)c(C(F)(F)F)c(F)c(F)c1OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene?
The InChIKey is BLRWFRIQBCQUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H3F19O/c15-3-2(11(25,26)27)4(16)6(18)7(5(3)17)34-1-9(21,22)12(28,29)14(32,33)13(30,31)10(23,24)8(19)20/h8H,1H2.
What are the key properties of 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene?
1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene has a molecular weight of 548.14 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 15210911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).