ethane;3,4,5-trifluoro-2-methylphenol

C9H11F3O — CID 155691590

IUPACethane;3,4,5-trifluoro-2-methylphenol
SMILESCC.Cc1c(O)cc(F)c(F)c1F
InChIInChI=1S/C7H5F3O.C2H6/c1-3-5(11)2-4(8)7(10)6(3)9;1-2/h2,11H,1H3;1-2H3
InChIKeyOKSAOZZEVQMMID-UHFFFAOYSA-N
MW192.18 g/mol
LogP3.14
Rot. Bonds

About ethane;3,4,5-trifluoro-2-methylphenol

ethane;3,4,5-trifluoro-2-methylphenol (PubChem CID 155691590) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is ethane;3,4,5-trifluoro-2-methylphenol.

Molecular Properties

Compound Nameethane;3,4,5-trifluoro-2-methylphenol
PubChem CID155691590
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Nameethane;3,4,5-trifluoro-2-methylphenol
SMILESCC.Cc1c(O)cc(F)c(F)c1F
InChIInChI=1S/C7H5F3O.C2H6/c1-3-5(11)2-4(8)7(10)6(3)9;1-2/h2,11H,1H3;1-2H3
InChIKeyOKSAOZZEVQMMID-UHFFFAOYSA-N
XLogP3.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3,4,5-trifluoro-2-methylphenol?
The IUPAC name of ethane;3,4,5-trifluoro-2-methylphenol (CID 155691590) is ethane;3,4,5-trifluoro-2-methylphenol.
What is the SMILES notation for ethane;3,4,5-trifluoro-2-methylphenol?
The canonical SMILES for ethane;3,4,5-trifluoro-2-methylphenol is CC.Cc1c(O)cc(F)c(F)c1F.
What is the InChIKey of ethane;3,4,5-trifluoro-2-methylphenol?
The InChIKey is OKSAOZZEVQMMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O.C2H6/c1-3-5(11)2-4(8)7(10)6(3)9;1-2/h2,11H,1H3;1-2H3.
What are the key properties of ethane;3,4,5-trifluoro-2-methylphenol?
ethane;3,4,5-trifluoro-2-methylphenol has a molecular weight of 192.18 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,4,5-trifluoro-2-methylphenol is sourced from PubChem (CID 155691590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).