2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane

C12H16F2O2 — CID 142110542

IUPAC2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane
SMILESCC.Cc1c(C)c(C(=O)O)c(F)c(C)c1F
InChIInChI=1S/C10H10F2O2.C2H6/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14;1-2/h1-3H3,(H,13,14);1-2H3
InChIKeyXMPMGJQXOOPJCO-UHFFFAOYSA-N
MW230.25 g/mol
LogP3.61
Rot. Bonds1

About 2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane

2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane (PubChem CID 142110542) has the molecular formula C12H16F2O2 and a molecular weight of 230.25 g/mol. Its IUPAC name is 2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane.

Molecular Properties

Compound Name2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane
PubChem CID142110542
Molecular FormulaC12H16F2O2
Molecular Weight230.25 g/mol
Exact Mass230.11
IUPAC Name2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane
SMILESCC.Cc1c(C)c(C(=O)O)c(F)c(C)c1F
InChIInChI=1S/C10H10F2O2.C2H6/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14;1-2/h1-3H3,(H,13,14);1-2H3
InChIKeyXMPMGJQXOOPJCO-UHFFFAOYSA-N
XLogP3.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid
CID 23284714
2-bromo-5-fluoro-3,6-dimethylterephthalic acid
CID 70700596
methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid
CID 162059106
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid
CID 169100072
2-chloro-4,5,6-trifluoro-3-methylbenzoic acid
CID 90460489
1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid
CID 139985877
1-(2,3-difluoro-4,5,6-trimethylphenyl)ethanone
CID 123835256
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490
mercury;3,4,5,6-tetrafluorophthalic acid
CID 87844638

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane?
The IUPAC name of 2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane (CID 142110542) is 2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane.
What is the SMILES notation for 2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane?
The canonical SMILES for 2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane is CC.Cc1c(C)c(C(=O)O)c(F)c(C)c1F.
What is the InChIKey of 2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane?
The InChIKey is XMPMGJQXOOPJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O2.C2H6/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14;1-2/h1-3H3,(H,13,14);1-2H3.
What are the key properties of 2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane?
2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane has a molecular weight of 230.25 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane is sourced from PubChem (CID 142110542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).