[2,4-bis(trifluoromethyl)phenyl]-(1-iodophosphanylpyrazol-3-yl)methanol;ethane

C16H20F6IN2OP — CID 169154140

IUPAC[2,4-bis(trifluoromethyl)phenyl]-(1-iodophosphanylpyrazol-3-yl)methanol;ethane
SMILESCC.CC.OC(c1ccn(PI)n1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H8F6IN2OP.2C2H6/c13-11(14,15)6-1-2-7(8(5-6)12(16,17)18)10(22)9-3-4-21(20-9)23-19;2*1-2/h1-5,10,22-23H;2*1-2H3
InChIKeyXRBHZWGNZUWUPZ-UHFFFAOYSA-N
MW528.22 g/mol
LogP6.85
Rot. Bonds3

About [2,4-bis(trifluoromethyl)phenyl]-(1-iodophosphanylpyrazol-3-yl)methanol;ethane

[2,4-bis(trifluoromethyl)phenyl]-(1-iodophosphanylpyrazol-3-yl)methanol;ethane (PubChem CID 169154140) has the molecular formula C16H20F6IN2OP and a molecular weight of 528.22 g/mol. Its IUPAC name is [2,4-bis(trifluoromethyl)phenyl]-(1-iodophosphanylpyrazol-3-yl)methanol;ethane.

Molecular Properties

Compound Name[2,4-bis(trifluoromethyl)phenyl]-(1-iodophosphanylpyrazol-3-yl)methanol;ethane
PubChem CID169154140
Molecular FormulaC16H20F6IN2OP
Molecular Weight528.22 g/mol
Exact Mass528.03
IUPAC Name[2,4-bis(trifluoromethyl)phenyl]-(1-iodophosphanylpyrazol-3-yl)methanol;ethane
SMILESCC.CC.OC(c1ccn(PI)n1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H8F6IN2OP.2C2H6/c13-11(14,15)6-1-2-7(8(5-6)12(16,17)18)10(22)9-3-4-21(20-9)23-19;2*1-2/h1-5,10,22-23H;2*1-2H3
InChIKeyXRBHZWGNZUWUPZ-UHFFFAOYSA-N
XLogP6.85
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.22
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-bis(trifluoromethyl)phenyl]-(1-iodophosphanylpyrazol-3-yl)methanol;ethane?
The IUPAC name of [2,4-bis(trifluoromethyl)phenyl]-(1-iodophosphanylpyrazol-3-yl)methanol;ethane (CID 169154140) is [2,4-bis(trifluoromethyl)phenyl]-(1-iodophosphanylpyrazol-3-yl)methanol;ethane.
What is the SMILES notation for [2,4-bis(trifluoromethyl)phenyl]-(1-iodophosphanylpyrazol-3-yl)methanol;ethane?
The canonical SMILES for [2,4-bis(trifluoromethyl)phenyl]-(1-iodophosphanylpyrazol-3-yl)methanol;ethane is CC.CC.OC(c1ccn(PI)n1)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [2,4-bis(trifluoromethyl)phenyl]-(1-iodophosphanylpyrazol-3-yl)methanol;ethane?
The InChIKey is XRBHZWGNZUWUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6IN2OP.2C2H6/c13-11(14,15)6-1-2-7(8(5-6)12(16,17)18)10(22)9-3-4-21(20-9)23-19;2*1-2/h1-5,10,22-23H;2*1-2H3.
What are the key properties of [2,4-bis(trifluoromethyl)phenyl]-(1-iodophosphanylpyrazol-3-yl)methanol;ethane?
[2,4-bis(trifluoromethyl)phenyl]-(1-iodophosphanylpyrazol-3-yl)methanol;ethane has a molecular weight of 528.22 g/mol, XLogP of 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(trifluoromethyl)phenyl]-(1-iodophosphanylpyrazol-3-yl)methanol;ethane is sourced from PubChem (CID 169154140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).