1,1,1,3,3,3-hexafluoro-2-[4-(4-isocyano-1-methylpyrazol-3-yl)phenyl]propan-2-ol

C14H9F6N3O — CID 58977212

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-(4-isocyano-1-methylpyrazol-3-yl)phenyl]propan-2-ol
SMILES[C-]#[N+]c1cn(C)nc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H9F6N3O/c1-21-10-7-23(2)22-11(10)8-3-5-9(6-4-8)12(24,13(15,16)17)14(18,19)20/h3-7,24H,2H3
InChIKeyCCBQNNJXRPLIQM-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.95
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-[4-(4-isocyano-1-methylpyrazol-3-yl)phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-(4-isocyano-1-methylpyrazol-3-yl)phenyl]propan-2-ol (PubChem CID 58977212) has the molecular formula C14H9F6N3O and a molecular weight of 349.23 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-(4-isocyano-1-methylpyrazol-3-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-(4-isocyano-1-methylpyrazol-3-yl)phenyl]propan-2-ol
PubChem CID58977212
Molecular FormulaC14H9F6N3O
Molecular Weight349.23 g/mol
Exact Mass349.06
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-(4-isocyano-1-methylpyrazol-3-yl)phenyl]propan-2-ol
SMILES[C-]#[N+]c1cn(C)nc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H9F6N3O/c1-21-10-7-23(2)22-11(10)8-3-5-9(6-4-8)12(24,13(15,16)17)14(18,19)20/h3-7,24H,2H3
InChIKeyCCBQNNJXRPLIQM-UHFFFAOYSA-N
XLogP3.95
TPSA42.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-(4-isocyano-1-methylpyrazol-3-yl)phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-(4-isocyano-1-methylpyrazol-3-yl)phenyl]propan-2-ol (CID 58977212) is 1,1,1,3,3,3-hexafluoro-2-[4-(4-isocyano-1-methylpyrazol-3-yl)phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-(4-isocyano-1-methylpyrazol-3-yl)phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-(4-isocyano-1-methylpyrazol-3-yl)phenyl]propan-2-ol is [C-]#[N+]c1cn(C)nc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-(4-isocyano-1-methylpyrazol-3-yl)phenyl]propan-2-ol?
The InChIKey is CCBQNNJXRPLIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N3O/c1-21-10-7-23(2)22-11(10)8-3-5-9(6-4-8)12(24,13(15,16)17)14(18,19)20/h3-7,24H,2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-(4-isocyano-1-methylpyrazol-3-yl)phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-(4-isocyano-1-methylpyrazol-3-yl)phenyl]propan-2-ol has a molecular weight of 349.23 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-(4-isocyano-1-methylpyrazol-3-yl)phenyl]propan-2-ol is sourced from PubChem (CID 58977212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).