1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene

C13H6F6 — CID 134617400

IUPAC1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene
SMILESFc1ccc(-c2cccc(C(F)(F)F)c2)c(F)c1F
InChIInChI=1S/C13H6F6/c14-10-5-4-9(11(15)12(10)16)7-2-1-3-8(6-7)13(17,18)19/h1-6H
InChIKeyQTOOGXRYDWTBFN-UHFFFAOYSA-N
MW276.18 g/mol
LogP4.79
Rot. Bonds1

About 1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene

1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene (PubChem CID 134617400) has the molecular formula C13H6F6 and a molecular weight of 276.18 g/mol. Its IUPAC name is 1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene
PubChem CID134617400
Molecular FormulaC13H6F6
Molecular Weight276.18 g/mol
Exact Mass276.04
IUPAC Name1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene
SMILESFc1ccc(-c2cccc(C(F)(F)F)c2)c(F)c1F
InChIInChI=1S/C13H6F6/c14-10-5-4-9(11(15)12(10)16)7-2-1-3-8(6-7)13(17,18)19/h1-6H
InChIKeyQTOOGXRYDWTBFN-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 54.79
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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Related Compounds

1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 46311910
2-fluoro-4-iodo-1-[3-(trifluoromethyl)phenyl]benzene
CID 134620317
3-fluoro-4-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 133091798
1-fluoro-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzene
CID 134617566
5-chloro-2-[3-(trifluoromethyl)phenyl]aniline
CID 79018103
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenol
CID 134627752
1,4-dichloro-2-[3-(trifluoromethyl)phenyl]benzene
CID 118992050
4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 155288738
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
4-chloro-2-methoxy-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627944
2-fluoro-6-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]pyridine
CID 133089838

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene (CID 134617400) is 1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene is Fc1ccc(-c2cccc(C(F)(F)F)c2)c(F)c1F.
What is the InChIKey of 1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene?
The InChIKey is QTOOGXRYDWTBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6/c14-10-5-4-9(11(15)12(10)16)7-2-1-3-8(6-7)13(17,18)19/h1-6H.
What are the key properties of 1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene?
1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene has a molecular weight of 276.18 g/mol, XLogP of 4.79, 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-4-[3-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 134617400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).