ethane;2,3,4,5,6-pentafluorophenol;phenol

C14H13F5O2 — CID 157499271

IUPACethane;2,3,4,5,6-pentafluorophenol;phenol
SMILESCC.Oc1c(F)c(F)c(F)c(F)c1F.Oc1ccccc1
InChIInChI=1S/C6HF5O.C6H6O.C2H6/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-6-4-2-1-3-5-6;1-2/h12H;1-5,7H;1-2H3
InChIKeyBYFCUSLLPVFURR-UHFFFAOYSA-N
MW308.25 g/mol
LogP4.51
Rot. Bonds

About ethane;2,3,4,5,6-pentafluorophenol;phenol

ethane;2,3,4,5,6-pentafluorophenol;phenol (PubChem CID 157499271) has the molecular formula C14H13F5O2 and a molecular weight of 308.25 g/mol. Its IUPAC name is ethane;2,3,4,5,6-pentafluorophenol;phenol.

Molecular Properties

Compound Nameethane;2,3,4,5,6-pentafluorophenol;phenol
PubChem CID157499271
Molecular FormulaC14H13F5O2
Molecular Weight308.25 g/mol
Exact Mass308.08
IUPAC Nameethane;2,3,4,5,6-pentafluorophenol;phenol
SMILESCC.Oc1c(F)c(F)c(F)c(F)c1F.Oc1ccccc1
InChIInChI=1S/C6HF5O.C6H6O.C2H6/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-6-4-2-1-3-5-6;1-2/h12H;1-5,7H;1-2H3
InChIKeyBYFCUSLLPVFURR-UHFFFAOYSA-N
XLogP4.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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CID 67496590
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CID 161001247

Frequently Asked Questions

What is the IUPAC name of ethane;2,3,4,5,6-pentafluorophenol;phenol?
The IUPAC name of ethane;2,3,4,5,6-pentafluorophenol;phenol (CID 157499271) is ethane;2,3,4,5,6-pentafluorophenol;phenol.
What is the SMILES notation for ethane;2,3,4,5,6-pentafluorophenol;phenol?
The canonical SMILES for ethane;2,3,4,5,6-pentafluorophenol;phenol is CC.Oc1c(F)c(F)c(F)c(F)c1F.Oc1ccccc1.
What is the InChIKey of ethane;2,3,4,5,6-pentafluorophenol;phenol?
The InChIKey is BYFCUSLLPVFURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF5O.C6H6O.C2H6/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-6-4-2-1-3-5-6;1-2/h12H;1-5,7H;1-2H3.
What are the key properties of ethane;2,3,4,5,6-pentafluorophenol;phenol?
ethane;2,3,4,5,6-pentafluorophenol;phenol has a molecular weight of 308.25 g/mol, XLogP of 4.51, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,3,4,5,6-pentafluorophenol;phenol is sourced from PubChem (CID 157499271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).