1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene

C8H5F5 — CID 14423018

IUPAC1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene
SMILESCc1c(F)c(F)c(CF)c(F)c1F
InChIInChI=1S/C8H5F5/c1-3-5(10)7(12)4(2-9)8(13)6(3)11/h2H2,1H3
InChIKeyAMRVJQATXPYEDT-UHFFFAOYSA-N
MW196.12 g/mol
LogP3.02
Rot. Bonds1

About 1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene

1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene (PubChem CID 14423018) has the molecular formula C8H5F5 and a molecular weight of 196.12 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene
PubChem CID14423018
Molecular FormulaC8H5F5
Molecular Weight196.12 g/mol
Exact Mass196.03
IUPAC Name1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene
SMILESCc1c(F)c(F)c(CF)c(F)c1F
InChIInChI=1S/C8H5F5/c1-3-5(10)7(12)4(2-9)8(13)6(3)11/h2H2,1H3
InChIKeyAMRVJQATXPYEDT-UHFFFAOYSA-N
XLogP3.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.12
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Octafluorotoluene
CID 9906
1,4-Bis(trifluoromethyl)benzene
CID 67945
Pentafluoromethylbenzene
CID 69869
4-Methylbenzotrifluoride
CID 80230
Allylpentafluorobenzene
CID 74435
4-(Heptafluoroisopropyl)tetrafluorobenzotrifluoride
CID 2776193
1,3,5-Trifluoro-2,4,6-trimethylbenzene
CID 136195
1,4-DI-Tert-butyl-2,3,5,6-tetrafluorobenzene
CID 5202429
2,3,4,5,6-Pentafluorostyrene
CID 69556
2,3,5,6-Tetrafluorotoluene
CID 78896
4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide
CID 127137
2,3,5,6-Tetrafluoro-p-xylene
CID 136549

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene (CID 14423018) is 1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene is Cc1c(F)c(F)c(CF)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene?
The InChIKey is AMRVJQATXPYEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F5/c1-3-5(10)7(12)4(2-9)8(13)6(3)11/h2H2,1H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene?
1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene has a molecular weight of 196.12 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene is sourced from PubChem (CID 14423018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).