2-chloro-4-(3,4,5-trifluorophenyl)phenol

C12H6ClF3O — CID 83130414

IUPAC2-chloro-4-(3,4,5-trifluorophenyl)phenol
SMILESOc1ccc(-c2cc(F)c(F)c(F)c2)cc1Cl
InChIInChI=1S/C12H6ClF3O/c13-8-3-6(1-2-11(8)17)7-4-9(14)12(16)10(15)5-7/h1-5,17H
InChIKeyISNHPIZODJJKDI-UHFFFAOYSA-N
MW258.63 g/mol
LogP4.13
Rot. Bonds1

About 2-chloro-4-(3,4,5-trifluorophenyl)phenol

2-chloro-4-(3,4,5-trifluorophenyl)phenol (PubChem CID 83130414) has the molecular formula C12H6ClF3O and a molecular weight of 258.63 g/mol. Its IUPAC name is 2-chloro-4-(3,4,5-trifluorophenyl)phenol.

Molecular Properties

Compound Name2-chloro-4-(3,4,5-trifluorophenyl)phenol
PubChem CID83130414
Molecular FormulaC12H6ClF3O
Molecular Weight258.63 g/mol
Exact Mass258.01
IUPAC Name2-chloro-4-(3,4,5-trifluorophenyl)phenol
SMILESOc1ccc(-c2cc(F)c(F)c(F)c2)cc1Cl
InChIInChI=1S/C12H6ClF3O/c13-8-3-6(1-2-11(8)17)7-4-9(14)12(16)10(15)5-7/h1-5,17H
InChIKeyISNHPIZODJJKDI-UHFFFAOYSA-N
XLogP4.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.63
LogP ≤ 54.13
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 2-chloro-4-(3,4,5-trifluorophenyl)phenol?
The IUPAC name of 2-chloro-4-(3,4,5-trifluorophenyl)phenol (CID 83130414) is 2-chloro-4-(3,4,5-trifluorophenyl)phenol.
What is the SMILES notation for 2-chloro-4-(3,4,5-trifluorophenyl)phenol?
The canonical SMILES for 2-chloro-4-(3,4,5-trifluorophenyl)phenol is Oc1ccc(-c2cc(F)c(F)c(F)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-(3,4,5-trifluorophenyl)phenol?
The InChIKey is ISNHPIZODJJKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3O/c13-8-3-6(1-2-11(8)17)7-4-9(14)12(16)10(15)5-7/h1-5,17H.
What are the key properties of 2-chloro-4-(3,4,5-trifluorophenyl)phenol?
2-chloro-4-(3,4,5-trifluorophenyl)phenol has a molecular weight of 258.63 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4,5-trifluorophenyl)phenol is sourced from PubChem (CID 83130414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).