4-fluorobutanoic acid;1-methylimidazole

C8H13FN2O2 — CID 175040811

IUPAC4-fluorobutanoic acid;1-methylimidazole
SMILESCn1ccnc1.O=C(O)CCCF
InChIInChI=1S/C4H7FO2.C4H6N2/c5-3-1-2-4(6)7;1-6-3-2-5-4-6/h1-3H2,(H,6,7);2-4H,1H3
InChIKeyXTVCOZDPDQEFML-UHFFFAOYSA-N
MW188.20 g/mol
LogP1.24
Rot. Bonds3

About 4-fluorobutanoic acid;1-methylimidazole

4-fluorobutanoic acid;1-methylimidazole (PubChem CID 175040811) has the molecular formula C8H13FN2O2 and a molecular weight of 188.20 g/mol. Its IUPAC name is 4-fluorobutanoic acid;1-methylimidazole.

Molecular Properties

Compound Name4-fluorobutanoic acid;1-methylimidazole
PubChem CID175040811
Molecular FormulaC8H13FN2O2
Molecular Weight188.20 g/mol
Exact Mass188.10
IUPAC Name4-fluorobutanoic acid;1-methylimidazole
SMILESCn1ccnc1.O=C(O)CCCF
InChIInChI=1S/C4H7FO2.C4H6N2/c5-3-1-2-4(6)7;1-6-3-2-5-4-6/h1-3H2,(H,6,7);2-4H,1H3
InChIKeyXTVCOZDPDQEFML-UHFFFAOYSA-N
XLogP1.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluorobutanoic acid;1-methylimidazole?
The IUPAC name of 4-fluorobutanoic acid;1-methylimidazole (CID 175040811) is 4-fluorobutanoic acid;1-methylimidazole.
What is the SMILES notation for 4-fluorobutanoic acid;1-methylimidazole?
The canonical SMILES for 4-fluorobutanoic acid;1-methylimidazole is Cn1ccnc1.O=C(O)CCCF.
What is the InChIKey of 4-fluorobutanoic acid;1-methylimidazole?
The InChIKey is XTVCOZDPDQEFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7FO2.C4H6N2/c5-3-1-2-4(6)7;1-6-3-2-5-4-6/h1-3H2,(H,6,7);2-4H,1H3.
What are the key properties of 4-fluorobutanoic acid;1-methylimidazole?
4-fluorobutanoic acid;1-methylimidazole has a molecular weight of 188.20 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobutanoic acid;1-methylimidazole is sourced from PubChem (CID 175040811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).