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

C19HF31O — CID 139749074

IUPAC2,3,4-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
SMILESOc1c(F)c(F)c(F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C19HF31O/c20-3-1(2(8(25,26)27)6(51)5(22)4(3)21)7(23,24)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)16(42,43)17(44,45)18(46,47)19(48,49)50/h51H
InChIKeyUABWMOGAFVKZDY-UHFFFAOYSA-N
MW834.15 g/mol
LogP10.84
Rot. Bonds11

About 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

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 (PubChem CID 139749074) has the molecular formula C19HF31O and a molecular weight of 834.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3,4-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
PubChem CID139749074
Molecular FormulaC19HF31O
Molecular Weight834.15 g/mol
Exact Mass833.95
IUPAC Name2,3,4-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
SMILESOc1c(F)c(F)c(F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C19HF31O/c20-3-1(2(8(25,26)27)6(51)5(22)4(3)21)7(23,24)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)16(42,43)17(44,45)18(46,47)19(48,49)50/h51H
InChIKeyUABWMOGAFVKZDY-UHFFFAOYSA-N
XLogP10.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.15
LogP ≤ 510.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenol
CID 90973259
2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenol
CID 139749075
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
2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid
CID 139920698
1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene
CID 172717406
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
3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione
CID 88927792
2,3,5,6-tetrafluoro-4-[1,2,2,2-tetrafluoro-1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)ethyl]phenol
CID 22003363
2,2,3,3-tetrafluoro-3-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)propanoic acid
CID 14687563
potassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate
CID 141230624
1,2,3,4,5-pentafluoro-6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]benzene
CID 101047022

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1c(F)c(F)c(F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is UABWMOGAFVKZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19HF31O/c20-3-1(2(8(25,26)27)6(51)5(22)4(3)21)7(23,24)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)16(42,43)17(44,45)18(46,47)19(48,49)50/h51H.
What are the key properties of 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?
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 has a molecular weight of 834.15 g/mol, XLogP of 10.84, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139749074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).