4,4-difluoro-4-(1-methylimidazol-2-yl)butanoic acid

C8H10F2N2O2 — CID 83854962

IUPAC4,4-difluoro-4-(1-methylimidazol-2-yl)butanoic acid
SMILESCn1ccnc1C(F)(F)CCC(=O)O
InChIInChI=1S/C8H10F2N2O2/c1-12-5-4-11-7(12)8(9,10)3-2-6(13)14/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyZMLWWYQGABPOEV-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.38
Rot. Bonds4

About 4,4-difluoro-4-(1-methylimidazol-2-yl)butanoic acid

4,4-difluoro-4-(1-methylimidazol-2-yl)butanoic acid (PubChem CID 83854962) has the molecular formula C8H10F2N2O2 and a molecular weight of 204.18 g/mol. Its IUPAC name is 4,4-difluoro-4-(1-methylimidazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-4-(1-methylimidazol-2-yl)butanoic acid
PubChem CID83854962
Molecular FormulaC8H10F2N2O2
Molecular Weight204.18 g/mol
Exact Mass204.07
IUPAC Name4,4-difluoro-4-(1-methylimidazol-2-yl)butanoic acid
SMILESCn1ccnc1C(F)(F)CCC(=O)O
InChIInChI=1S/C8H10F2N2O2/c1-12-5-4-11-7(12)8(9,10)3-2-6(13)14/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyZMLWWYQGABPOEV-UHFFFAOYSA-N
XLogP1.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1H-Imidazol-1-yl)pentanoic acid hydrochloride
CID 45259324
5-(1H-imidazol-1-yl)pentanoic acid
CID 12803313
6-Imidazol-1-ylhexanoic acid;hydrochloride
CID 45264028
Imidazole-1-butyric acid, 2-methyl-
CID 3066546
6-(1H-Imidazol-1-yl)hexanoic acid
CID 12803314
7-(2-Methylimidazol-1-yl)heptanoic acid;hydrochloride
CID 12870528
6-[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexanoic acid iodide
CID 137636938
12-(1-Methylimidazol-2-yl)dodecanoic acid
CID 454102
5H,6H,7H,8H-imidazo(1,2-a)pyridine-8-carboxylic acid
CID 47003545
6-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]hexanoic acid
CID 137639812
1-Butyl-3-methylimidazolium heptafluorobutanoate
CID 23088878
3-Methyl-1-pentylimidazolium trifluoroacetate
CID 132280409

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-(1-methylimidazol-2-yl)butanoic acid?
The IUPAC name of 4,4-difluoro-4-(1-methylimidazol-2-yl)butanoic acid (CID 83854962) is 4,4-difluoro-4-(1-methylimidazol-2-yl)butanoic acid.
What is the SMILES notation for 4,4-difluoro-4-(1-methylimidazol-2-yl)butanoic acid?
The canonical SMILES for 4,4-difluoro-4-(1-methylimidazol-2-yl)butanoic acid is Cn1ccnc1C(F)(F)CCC(=O)O.
What is the InChIKey of 4,4-difluoro-4-(1-methylimidazol-2-yl)butanoic acid?
The InChIKey is ZMLWWYQGABPOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O2/c1-12-5-4-11-7(12)8(9,10)3-2-6(13)14/h4-5H,2-3H2,1H3,(H,13,14).
What are the key properties of 4,4-difluoro-4-(1-methylimidazol-2-yl)butanoic acid?
4,4-difluoro-4-(1-methylimidazol-2-yl)butanoic acid has a molecular weight of 204.18 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-(1-methylimidazol-2-yl)butanoic acid is sourced from PubChem (CID 83854962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).