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

C9H8F4O — CID 23044322

IUPAC1,2,4,5-tetrafluoro-3-(methoxymethyl)-6-methylbenzene
SMILESCOCc1c(F)c(F)c(C)c(F)c1F
InChIInChI=1S/C9H8F4O/c1-4-6(10)8(12)5(3-14-2)9(13)7(4)11/h3H2,1-2H3
InChIKeyCTUBFNHGQSALMC-UHFFFAOYSA-N
MW208.15 g/mol
LogP2.70
Rot. Bonds2

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

1,2,4,5-tetrafluoro-3-(methoxymethyl)-6-methylbenzene (PubChem CID 23044322) has the molecular formula C9H8F4O and a molecular weight of 208.15 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-(methoxymethyl)-6-methylbenzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-(methoxymethyl)-6-methylbenzene
PubChem CID23044322
Molecular FormulaC9H8F4O
Molecular Weight208.15 g/mol
Exact Mass208.05
IUPAC Name1,2,4,5-tetrafluoro-3-(methoxymethyl)-6-methylbenzene
SMILESCOCc1c(F)c(F)c(C)c(F)c1F
InChIInChI=1S/C9H8F4O/c1-4-6(10)8(12)5(3-14-2)9(13)7(4)11/h3H2,1-2H3
InChIKeyCTUBFNHGQSALMC-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 81239
CID 81239
CID 2734209
CID 2734209
CID 12727419
CID 12727419
CID 570621
CID 570621
CID 85980196
CID 85980196
CID 76933
CID 76933
CID 11172116
CID 11172116
CID 569654
CID 569654
CID 2775981
CID 2775981
CID 4098835
CID 4098835
CID 10351781
CID 10351781
CID 11083966
CID 11083966

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-(methoxymethyl)-6-methylbenzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-(methoxymethyl)-6-methylbenzene (CID 23044322) is 1,2,4,5-tetrafluoro-3-(methoxymethyl)-6-methylbenzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-(methoxymethyl)-6-methylbenzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-(methoxymethyl)-6-methylbenzene is COCc1c(F)c(F)c(C)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-(methoxymethyl)-6-methylbenzene?
The InChIKey is CTUBFNHGQSALMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4O/c1-4-6(10)8(12)5(3-14-2)9(13)7(4)11/h3H2,1-2H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-(methoxymethyl)-6-methylbenzene?
1,2,4,5-tetrafluoro-3-(methoxymethyl)-6-methylbenzene has a molecular weight of 208.15 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-(methoxymethyl)-6-methylbenzene is sourced from PubChem (CID 23044322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).