formyl 2,3,4,5-tetrafluoro-6-methylbenzoate

C9H4F4O3 — CID 143563052

IUPACformyl 2,3,4,5-tetrafluoro-6-methylbenzoate
SMILESCc1c(F)c(F)c(F)c(F)c1C(=O)OC=O
InChIInChI=1S/C9H4F4O3/c1-3-4(9(15)16-2-14)6(11)8(13)7(12)5(3)10/h2H,1H3
InChIKeyJZPALYAGHDQZGI-UHFFFAOYSA-N
MW236.12 g/mol
LogP1.86
Rot. Bonds2

About formyl 2,3,4,5-tetrafluoro-6-methylbenzoate

formyl 2,3,4,5-tetrafluoro-6-methylbenzoate (PubChem CID 143563052) has the molecular formula C9H4F4O3 and a molecular weight of 236.12 g/mol. Its IUPAC name is formyl 2,3,4,5-tetrafluoro-6-methylbenzoate.

Molecular Properties

Compound Nameformyl 2,3,4,5-tetrafluoro-6-methylbenzoate
PubChem CID143563052
Molecular FormulaC9H4F4O3
Molecular Weight236.12 g/mol
Exact Mass236.01
IUPAC Nameformyl 2,3,4,5-tetrafluoro-6-methylbenzoate
SMILESCc1c(F)c(F)c(F)c(F)c1C(=O)OC=O
InChIInChI=1S/C9H4F4O3/c1-3-4(9(15)16-2-14)6(11)8(13)7(12)5(3)10/h2H,1H3
InChIKeyJZPALYAGHDQZGI-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

formyl 2,3,4,5,6-pentamethylbenzoate
CID 130339754
3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
CID 161278537
methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid
CID 162059106
[(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate
CID 172553918
prop-2-enyl 2,3,4,5,6-pentafluorobenzoate
CID 606766
2-chloro-4,5,6-trifluoro-3-methylbenzoic acid
CID 90460489
1-(2,3-difluoro-4,5,6-trimethylphenyl)ethanone
CID 123835256
bis(prop-2-enyl) 2,4,5,6-tetrafluorobenzene-1,3-dicarboxylate
CID 71338498
2,3,4,5-tetrafluoro-6-formylbenzoic acid
CID 89331543
CID 159924835
CID 159924835
propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate
CID 145302022
2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid
CID 169100072

Frequently Asked Questions

What is the IUPAC name of formyl 2,3,4,5-tetrafluoro-6-methylbenzoate?
The IUPAC name of formyl 2,3,4,5-tetrafluoro-6-methylbenzoate (CID 143563052) is formyl 2,3,4,5-tetrafluoro-6-methylbenzoate.
What is the SMILES notation for formyl 2,3,4,5-tetrafluoro-6-methylbenzoate?
The canonical SMILES for formyl 2,3,4,5-tetrafluoro-6-methylbenzoate is Cc1c(F)c(F)c(F)c(F)c1C(=O)OC=O.
What is the InChIKey of formyl 2,3,4,5-tetrafluoro-6-methylbenzoate?
The InChIKey is JZPALYAGHDQZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F4O3/c1-3-4(9(15)16-2-14)6(11)8(13)7(12)5(3)10/h2H,1H3.
What are the key properties of formyl 2,3,4,5-tetrafluoro-6-methylbenzoate?
formyl 2,3,4,5-tetrafluoro-6-methylbenzoate has a molecular weight of 236.12 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2,3,4,5-tetrafluoro-6-methylbenzoate is sourced from PubChem (CID 143563052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).