[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]-phenylmethanol

C19H12F17N3O — CID 11387984

IUPAC[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]-phenylmethanol
SMILESOC(c1ccccc1)c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C19H12F17N3O/c20-12(21,6-7-39-8-10(37-38-39)11(40)9-4-2-1-3-5-9)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-5,8,11,40H,6-7H2
InChIKeyDKGXIHSARXSZEP-UHFFFAOYSA-N
MW621.29 g/mol
LogP6.76
Rot. Bonds11

About [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]-phenylmethanol

[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]-phenylmethanol (PubChem CID 11387984) has the molecular formula C19H12F17N3O and a molecular weight of 621.29 g/mol. Its IUPAC name is [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]-phenylmethanol.

Molecular Properties

Compound Name[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]-phenylmethanol
PubChem CID11387984
Molecular FormulaC19H12F17N3O
Molecular Weight621.29 g/mol
Exact Mass621.07
IUPAC Name[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]-phenylmethanol
SMILESOC(c1ccccc1)c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C19H12F17N3O/c20-12(21,6-7-39-8-10(37-38-39)11(40)9-4-2-1-3-5-9)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-5,8,11,40H,6-7H2
InChIKeyDKGXIHSARXSZEP-UHFFFAOYSA-N
XLogP6.76
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.29
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

alpha7 Agonists 19q
CID 57340865
1-(1-benzyl-1H-1,2,3-triazol-4-yl)ethan-1-ol
CID 71671583
1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
CID 75176207
1-((3-Fluorophenyl)methyl)-1H-1,2,3-triazole-4-methanol
CID 24213791
1-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
CID 75176209
alpha7 Agonists 19t
CID 57340884
2,2,2-Trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol
CID 171351856
{1-[3-(Trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}methanol
CID 24213795
2-[4-[[Cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-1-phenylethanol
CID 46863378
2-[4-[[Methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol
CID 46863379
1-(1-Octyltriazol-4-yl)-2-phenyl-ethanol
CID 56673743
2-[4-[[Benzyl(methyl)amino]methyl]triazol-1-yl]-1-phenylethanol
CID 57391979

Frequently Asked Questions

What is the IUPAC name of [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]-phenylmethanol?
The IUPAC name of [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]-phenylmethanol (CID 11387984) is [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]-phenylmethanol.
What is the SMILES notation for [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]-phenylmethanol?
The canonical SMILES for [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]-phenylmethanol is OC(c1ccccc1)c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1.
What is the InChIKey of [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]-phenylmethanol?
The InChIKey is DKGXIHSARXSZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F17N3O/c20-12(21,6-7-39-8-10(37-38-39)11(40)9-4-2-1-3-5-9)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-5,8,11,40H,6-7H2.
What are the key properties of [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]-phenylmethanol?
[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]-phenylmethanol has a molecular weight of 621.29 g/mol, XLogP of 6.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazol-4-yl]-phenylmethanol is sourced from PubChem (CID 11387984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).