1,2,3-trifluoro-5-(4-fluorophenyl)benzene

C12H6F4 — CID 12982677

IUPAC1,2,3-trifluoro-5-(4-fluorophenyl)benzene
SMILESFc1ccc(-c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C12H6F4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H
InChIKeyPUDASKJGINBKLF-UHFFFAOYSA-N
MW226.17 g/mol
LogP3.91
Rot. Bonds1

About 1,2,3-trifluoro-5-(4-fluorophenyl)benzene

1,2,3-trifluoro-5-(4-fluorophenyl)benzene (PubChem CID 12982677) has the molecular formula C12H6F4 and a molecular weight of 226.17 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-(4-fluorophenyl)benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-(4-fluorophenyl)benzene
PubChem CID12982677
Molecular FormulaC12H6F4
Molecular Weight226.17 g/mol
Exact Mass226.04
IUPAC Name1,2,3-trifluoro-5-(4-fluorophenyl)benzene
SMILESFc1ccc(-c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C12H6F4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H
InChIKeyPUDASKJGINBKLF-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,2,3-trifluoro-5-(4-fluorophenyl)benzene?
The IUPAC name of 1,2,3-trifluoro-5-(4-fluorophenyl)benzene (CID 12982677) is 1,2,3-trifluoro-5-(4-fluorophenyl)benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-(4-fluorophenyl)benzene?
The canonical SMILES for 1,2,3-trifluoro-5-(4-fluorophenyl)benzene is Fc1ccc(-c2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 1,2,3-trifluoro-5-(4-fluorophenyl)benzene?
The InChIKey is PUDASKJGINBKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H.
What are the key properties of 1,2,3-trifluoro-5-(4-fluorophenyl)benzene?
1,2,3-trifluoro-5-(4-fluorophenyl)benzene has a molecular weight of 226.17 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-(4-fluorophenyl)benzene is sourced from PubChem (CID 12982677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).