3-methoxy-2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoic acid

C12H12F4O4 — CID 140720857

IUPAC3-methoxy-2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoic acid
SMILESCOc1c(OCC(F)(F)C(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C12H12F4O4/c1-6-7(10(17)18)3-4-8(9(6)19-2)20-5-12(15,16)11(13)14/h3-4,11H,5H2,1-2H3,(H,17,18)
InChIKeyIQCCXJXFCQZZOQ-UHFFFAOYSA-N
MW296.22 g/mol
LogP2.98
Rot. Bonds6

About 3-methoxy-2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoic acid

3-methoxy-2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoic acid (PubChem CID 140720857) has the molecular formula C12H12F4O4 and a molecular weight of 296.22 g/mol. Its IUPAC name is 3-methoxy-2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoic acid.

Molecular Properties

Compound Name3-methoxy-2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoic acid
PubChem CID140720857
Molecular FormulaC12H12F4O4
Molecular Weight296.22 g/mol
Exact Mass296.07
IUPAC Name3-methoxy-2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoic acid
SMILESCOc1c(OCC(F)(F)C(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C12H12F4O4/c1-6-7(10(17)18)3-4-8(9(6)19-2)20-5-12(15,16)11(13)14/h3-4,11H,5H2,1-2H3,(H,17,18)
InChIKeyIQCCXJXFCQZZOQ-UHFFFAOYSA-N
XLogP2.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid
CID 23505219
1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid
CID 106765779
ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate
CID 19622898
4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
2-bromo-4-methoxy-1-(2,2,3,3-tetrafluoropropoxy)benzene
CID 176513361
1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473738
3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid
CID 131290834
2-methoxy-4-(trifluoromethyl)benzene-1,3-dicarboxylic acid
CID 54088454
3-ethoxy-2,4-dimethoxybenzoic acid
CID 171009382
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
[4-methoxy-3-(2,2,3,3-tetrafluoropropoxy)phenyl]methanamine;hydrochloride
CID 164885128
6-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazine-2-carboxylic acid
CID 150990891

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoic acid?
The IUPAC name of 3-methoxy-2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoic acid (CID 140720857) is 3-methoxy-2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoic acid.
What is the SMILES notation for 3-methoxy-2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoic acid?
The canonical SMILES for 3-methoxy-2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoic acid is COc1c(OCC(F)(F)C(F)F)ccc(C(=O)O)c1C.
What is the InChIKey of 3-methoxy-2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoic acid?
The InChIKey is IQCCXJXFCQZZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O4/c1-6-7(10(17)18)3-4-8(9(6)19-2)20-5-12(15,16)11(13)14/h3-4,11H,5H2,1-2H3,(H,17,18).
What are the key properties of 3-methoxy-2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoic acid?
3-methoxy-2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoic acid has a molecular weight of 296.22 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoic acid is sourced from PubChem (CID 140720857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).