4-(4-bromo-3,3,4,4-tetrafluorobutyl)-2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid

C12H17BrF4O4 — CID 90255544

IUPAC4-(4-bromo-3,3,4,4-tetrafluorobutyl)-2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid
SMILESCC1(C)OCC(C)(C(=O)O)C(CCC(F)(F)C(F)(F)Br)O1
InChIInChI=1S/C12H17BrF4O4/c1-9(2)20-6-10(3,8(18)19)7(21-9)4-5-11(14,15)12(13,16)17/h7H,4-6H2,1-3H3,(H,18,19)
InChIKeyGWEOAWRCVXKIAC-UHFFFAOYSA-N
MW381.16 g/mol
LogP3.63
Rot. Bonds5

About 4-(4-bromo-3,3,4,4-tetrafluorobutyl)-2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid

4-(4-bromo-3,3,4,4-tetrafluorobutyl)-2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid (PubChem CID 90255544) has the molecular formula C12H17BrF4O4 and a molecular weight of 381.16 g/mol. Its IUPAC name is 4-(4-bromo-3,3,4,4-tetrafluorobutyl)-2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-3,3,4,4-tetrafluorobutyl)-2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid
PubChem CID90255544
Molecular FormulaC12H17BrF4O4
Molecular Weight381.16 g/mol
Exact Mass380.02
IUPAC Name4-(4-bromo-3,3,4,4-tetrafluorobutyl)-2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid
SMILESCC1(C)OCC(C)(C(=O)O)C(CCC(F)(F)C(F)(F)Br)O1
InChIInChI=1S/C12H17BrF4O4/c1-9(2)20-6-10(3,8(18)19)7(21-9)4-5-11(14,15)12(13,16)17/h7H,4-6H2,1-3H3,(H,18,19)
InChIKeyGWEOAWRCVXKIAC-UHFFFAOYSA-N
XLogP3.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.16
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
CID 90264189
(2,2,5,5-tetramethyl-1,3-dioxan-4-yl)methanol
CID 130149210
trans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid
CID 178190667
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
acetic acid;2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethanol
CID 71351284
2,2-dimethyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1,3-dioxolane
CID 11045884
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate
CID 59158516
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 107482045
trans-(1R,2R)-2-fluoro-1-methylcyclopropane-1-carboxylic acid
CID 92980128
3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid
CID 70971511
[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate
CID 100943789

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,3,4,4-tetrafluorobutyl)-2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid?
The IUPAC name of 4-(4-bromo-3,3,4,4-tetrafluorobutyl)-2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid (CID 90255544) is 4-(4-bromo-3,3,4,4-tetrafluorobutyl)-2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid.
What is the SMILES notation for 4-(4-bromo-3,3,4,4-tetrafluorobutyl)-2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid?
The canonical SMILES for 4-(4-bromo-3,3,4,4-tetrafluorobutyl)-2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid is CC1(C)OCC(C)(C(=O)O)C(CCC(F)(F)C(F)(F)Br)O1.
What is the InChIKey of 4-(4-bromo-3,3,4,4-tetrafluorobutyl)-2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid?
The InChIKey is GWEOAWRCVXKIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF4O4/c1-9(2)20-6-10(3,8(18)19)7(21-9)4-5-11(14,15)12(13,16)17/h7H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 4-(4-bromo-3,3,4,4-tetrafluorobutyl)-2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid?
4-(4-bromo-3,3,4,4-tetrafluorobutyl)-2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid has a molecular weight of 381.16 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,3,4,4-tetrafluorobutyl)-2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid is sourced from PubChem (CID 90255544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).