2,6-difluoro-3-methyl-5-tri(propan-2-yl)silyloxybenzoic acid

C17H26F2O3Si — CID 89443690

IUPAC2,6-difluoro-3-methyl-5-tri(propan-2-yl)silyloxybenzoic acid
SMILESCc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(=O)O)c1F
InChIInChI=1S/C17H26F2O3Si/c1-9(2)23(10(3)4,11(5)6)22-13-8-12(7)15(18)14(16(13)19)17(20)21/h8-11H,1-7H3,(H,20,21)
InChIKeyIVVBVBHFDVWJDR-UHFFFAOYSA-N
MW344.47 g/mol
LogP5.53
Rot. Bonds6

About 2,6-difluoro-3-methyl-5-tri(propan-2-yl)silyloxybenzoic acid

2,6-difluoro-3-methyl-5-tri(propan-2-yl)silyloxybenzoic acid (PubChem CID 89443690) has the molecular formula C17H26F2O3Si and a molecular weight of 344.47 g/mol. Its IUPAC name is 2,6-difluoro-3-methyl-5-tri(propan-2-yl)silyloxybenzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-methyl-5-tri(propan-2-yl)silyloxybenzoic acid
PubChem CID89443690
Molecular FormulaC17H26F2O3Si
Molecular Weight344.47 g/mol
Exact Mass344.16
IUPAC Name2,6-difluoro-3-methyl-5-tri(propan-2-yl)silyloxybenzoic acid
SMILESCc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(=O)O)c1F
InChIInChI=1S/C17H26F2O3Si/c1-9(2)23(10(3)4,11(5)6)22-13-8-12(7)15(18)14(16(13)19)17(20)21/h8-11H,1-7H3,(H,20,21)
InChIKeyIVVBVBHFDVWJDR-UHFFFAOYSA-N
XLogP5.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.47
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,6-difluoro-3-methoxy-5-methylbenzoate
CID 90163848
3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid
CID 164895101
2,6-difluoro-3-hydroxy-5-methoxybenzoic acid
CID 18444822
2-chloro-6-fluoro-4-[tri(propan-2-yl)silyloxymethyl]benzoic acid
CID 167729506
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 171787705
2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid
CID 157165383
1-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
CID 21186576
2,6-dimethyl-4-(2-methylpropoxy)benzoic acid
CID 59820032
5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid
CID 118456895
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
(4-fluoro-3,5-dimethylphenyl)carbamic acid
CID 175535904

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-methyl-5-tri(propan-2-yl)silyloxybenzoic acid?
The IUPAC name of 2,6-difluoro-3-methyl-5-tri(propan-2-yl)silyloxybenzoic acid (CID 89443690) is 2,6-difluoro-3-methyl-5-tri(propan-2-yl)silyloxybenzoic acid.
What is the SMILES notation for 2,6-difluoro-3-methyl-5-tri(propan-2-yl)silyloxybenzoic acid?
The canonical SMILES for 2,6-difluoro-3-methyl-5-tri(propan-2-yl)silyloxybenzoic acid is Cc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(=O)O)c1F.
What is the InChIKey of 2,6-difluoro-3-methyl-5-tri(propan-2-yl)silyloxybenzoic acid?
The InChIKey is IVVBVBHFDVWJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2O3Si/c1-9(2)23(10(3)4,11(5)6)22-13-8-12(7)15(18)14(16(13)19)17(20)21/h8-11H,1-7H3,(H,20,21).
What are the key properties of 2,6-difluoro-3-methyl-5-tri(propan-2-yl)silyloxybenzoic acid?
2,6-difluoro-3-methyl-5-tri(propan-2-yl)silyloxybenzoic acid has a molecular weight of 344.47 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-methyl-5-tri(propan-2-yl)silyloxybenzoic acid is sourced from PubChem (CID 89443690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).