2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid

C7H8BrClF2O4 — CID 19082448

IUPAC2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid
SMILESO=C(O)C(CC(Br)CC(F)(F)Cl)C(=O)O
InChIInChI=1S/C7H8BrClF2O4/c8-3(2-7(9,10)11)1-4(5(12)13)6(14)15/h3-4H,1-2H2,(H,12,13)(H,14,15)
InChIKeyIRZKGSOLMYRLPA-UHFFFAOYSA-N
MW309.49 g/mol
LogP2.15
Rot. Bonds6

About 2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid

2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid (PubChem CID 19082448) has the molecular formula C7H8BrClF2O4 and a molecular weight of 309.49 g/mol. Its IUPAC name is 2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid
PubChem CID19082448
Molecular FormulaC7H8BrClF2O4
Molecular Weight309.49 g/mol
Exact Mass307.93
IUPAC Name2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid
SMILESO=C(O)C(CC(Br)CC(F)(F)Cl)C(=O)O
InChIInChI=1S/C7H8BrClF2O4/c8-3(2-7(9,10)11)1-4(5(12)13)6(14)15/h3-4H,1-2H2,(H,12,13)(H,14,15)
InChIKeyIRZKGSOLMYRLPA-UHFFFAOYSA-N
XLogP2.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.49
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-4,4-difluorobutanoic acid
CID 131101651
4-chloro-4,4-difluoro-2-methylbutanoic acid
CID 174293219
2,3-dibromo-3,3-difluoropropanoic acid
CID 14367478
(2R,4S)-2,4-diamino-5,5,5-trifluoropentanoic acid
CID 95241054
2,4,4,4-tetrafluorobutanoic acid
CID 24794893
(2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid
CID 98469172
3-hydroxypropane-1,1,3-tricarboxylic acid
CID 150529276
(2S)-2-bromo-3-fluoropropanoic acid
CID 38988783
2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one
CID 151490866
(2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid
CID 12996364
4-bromo-2-ethyl-6,6-bis(trifluoromethylsulfonyl)hexanoic acid
CID 88738793
4,4,4-trifluoro-2-iodobutanoic acid
CID 19436674

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid?
The IUPAC name of 2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid (CID 19082448) is 2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid.
What is the SMILES notation for 2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid?
The canonical SMILES for 2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid is O=C(O)C(CC(Br)CC(F)(F)Cl)C(=O)O.
What is the InChIKey of 2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid?
The InChIKey is IRZKGSOLMYRLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClF2O4/c8-3(2-7(9,10)11)1-4(5(12)13)6(14)15/h3-4H,1-2H2,(H,12,13)(H,14,15).
What are the key properties of 2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid?
2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid has a molecular weight of 309.49 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid is sourced from PubChem (CID 19082448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).