2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole

C9H13ClFN3 — CID 164644961

IUPAC2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole
SMILESCn1c(C(F)C2CCCN2)cnc1Cl
InChIInChI=1S/C9H13ClFN3/c1-14-7(5-13-9(14)10)8(11)6-3-2-4-12-6/h5-6,8,12H,2-4H2,1H3
InChIKeyGLMPBGVXHOAWMV-UHFFFAOYSA-N
MW217.67 g/mol
LogP1.84
Rot. Bonds2

About 2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole

2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole (PubChem CID 164644961) has the molecular formula C9H13ClFN3 and a molecular weight of 217.67 g/mol. Its IUPAC name is 2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole.

Molecular Properties

Compound Name2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole
PubChem CID164644961
Molecular FormulaC9H13ClFN3
Molecular Weight217.67 g/mol
Exact Mass217.08
IUPAC Name2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole
SMILESCn1c(C(F)C2CCCN2)cnc1Cl
InChIInChI=1S/C9H13ClFN3/c1-14-7(5-13-9(14)10)8(11)6-3-2-4-12-6/h5-6,8,12H,2-4H2,1H3
InChIKeyGLMPBGVXHOAWMV-UHFFFAOYSA-N
XLogP1.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.67
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole?
The IUPAC name of 2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole (CID 164644961) is 2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole.
What is the SMILES notation for 2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole?
The canonical SMILES for 2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole is Cn1c(C(F)C2CCCN2)cnc1Cl.
What is the InChIKey of 2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole?
The InChIKey is GLMPBGVXHOAWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClFN3/c1-14-7(5-13-9(14)10)8(11)6-3-2-4-12-6/h5-6,8,12H,2-4H2,1H3.
What are the key properties of 2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole?
2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole has a molecular weight of 217.67 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole is sourced from PubChem (CID 164644961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).