2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid

C9H12F2N2O3 — CID 66131850

IUPAC2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid
SMILESCCCn1cncc1C(O)C(F)(F)C(=O)O
InChIInChI=1S/C9H12F2N2O3/c1-2-3-13-5-12-4-6(13)7(14)9(10,11)8(15)16/h4-5,7,14H,2-3H2,1H3,(H,15,16)
InChIKeyXFYMJLOBHATAGT-UHFFFAOYSA-N
MW234.20 g/mol
LogP1.05
Rot. Bonds5

About 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid

2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid (PubChem CID 66131850) has the molecular formula C9H12F2N2O3 and a molecular weight of 234.20 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid
PubChem CID66131850
Molecular FormulaC9H12F2N2O3
Molecular Weight234.20 g/mol
Exact Mass234.08
IUPAC Name2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid
SMILESCCCn1cncc1C(O)C(F)(F)C(=O)O
InChIInChI=1S/C9H12F2N2O3/c1-2-3-13-5-12-4-6(13)7(14)9(10,11)8(15)16/h4-5,7,14H,2-3H2,1H3,(H,15,16)
InChIKeyXFYMJLOBHATAGT-UHFFFAOYSA-N
XLogP1.05
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(diethylamino)-2-(3-propylimidazol-4-yl)acetic acid
CID 66130451
2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid
CID 66130024
3-propylimidazole-4-carboxylic acid
CID 45082087
2-(3-ethylimidazol-4-yl)propanoic acid
CID 83873746
(3-propylimidazol-4-yl)-[4-(trifluoromethyl)-3-pyridinyl]methanol
CID 102707386
2-amino-1-(3-propylimidazol-4-yl)butan-1-ol
CID 66129932
(3,5-difluorophenyl)-(3-propylimidazol-4-yl)methanol
CID 66131636
1-(azepan-1-yl)-2-chloro-2-(3-propylimidazol-4-yl)ethanone
CID 66130362
2-[ethyl(formyl)amino]-2-(3-propylimidazol-4-yl)acetic acid
CID 66129427
(3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid
CID 66133349
3-cyclopropyl-1-(3-propylimidazol-4-yl)propan-1-ol
CID 106590500
4-ethylsulfonyl-1-(3-propylimidazol-4-yl)butan-1-ol
CID 66130043

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid (CID 66131850) is 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid is CCCn1cncc1C(O)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid?
The InChIKey is XFYMJLOBHATAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O3/c1-2-3-13-5-12-4-6(13)7(14)9(10,11)8(15)16/h4-5,7,14H,2-3H2,1H3,(H,15,16).
What are the key properties of 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid?
2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid has a molecular weight of 234.20 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 66131850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).