1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene

C14H6F8 — CID 134620901

IUPAC1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene
SMILESCc1c(-c2c(F)c(F)c(F)c(F)c2F)cccc1C(F)(F)F
InChIInChI=1S/C14H6F8/c1-5-6(3-2-4-7(5)14(20,21)22)8-9(15)11(17)13(19)12(18)10(8)16/h2-4H,1H3
InChIKeyCFDFYRJAQGKHCQ-UHFFFAOYSA-N
MW326.19 g/mol
LogP5.38
Rot. Bonds1

About 1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene

1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene (PubChem CID 134620901) has the molecular formula C14H6F8 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene
PubChem CID134620901
Molecular FormulaC14H6F8
Molecular Weight326.19 g/mol
Exact Mass326.03
IUPAC Name1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene
SMILESCc1c(-c2c(F)c(F)c(F)c(F)c2F)cccc1C(F)(F)F
InChIInChI=1S/C14H6F8/c1-5-6(3-2-4-7(5)14(20,21)22)8-9(15)11(17)13(19)12(18)10(8)16/h2-4H,1H3
InChIKeyCFDFYRJAQGKHCQ-UHFFFAOYSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.19
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,4,5-tetrafluoro-3-methyl-6-[2-(trifluoromethyl)phenyl]benzene
CID 134628456
1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene
CID 129042574
1,3-difluoro-2-[2-(trifluoromethyl)phenyl]benzene
CID 118991852
1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene
CID 54238945
1-fluoro-2-methyl-3-[2-(trifluoromethyl)phenyl]benzene
CID 134626767
1,2-difluoro-3-[2-methyl-6-(trifluoromethyl)phenyl]benzene
CID 118843388
2-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 69461429
1,2,3,4,5-pentafluoro-6-[2-fluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 175418212
1-(2,3-difluorophenyl)-3-fluoro-2-methyl-4-(trifluoromethyl)benzene
CID 157221283
1-[3-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene
CID 134625874
1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene
CID 123454793
ethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene
CID 143604043

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene (CID 134620901) is 1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene is Cc1c(-c2c(F)c(F)c(F)c(F)c2F)cccc1C(F)(F)F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene?
The InChIKey is CFDFYRJAQGKHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F8/c1-5-6(3-2-4-7(5)14(20,21)22)8-9(15)11(17)13(19)12(18)10(8)16/h2-4H,1H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene?
1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene has a molecular weight of 326.19 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 134620901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).