4-(chloromethyl)-2-(3,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine

C12H16ClFN2 — CID 105383656

IUPAC4-(chloromethyl)-2-(3,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine
SMILESCC1CN(c2nccc(CCl)c2F)CC1C
InChIInChI=1S/C12H16ClFN2/c1-8-6-16(7-9(8)2)12-11(14)10(5-13)3-4-15-12/h3-4,8-9H,5-7H2,1-2H3
InChIKeyLDBKMNYXZRLVOK-UHFFFAOYSA-N
MW242.72 g/mol
LogP3.05
Rot. Bonds2

About 4-(chloromethyl)-2-(3,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine

4-(chloromethyl)-2-(3,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine (PubChem CID 105383656) has the molecular formula C12H16ClFN2 and a molecular weight of 242.72 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(3,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine.

Molecular Properties

Compound Name4-(chloromethyl)-2-(3,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine
PubChem CID105383656
Molecular FormulaC12H16ClFN2
Molecular Weight242.72 g/mol
Exact Mass242.10
IUPAC Name4-(chloromethyl)-2-(3,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine
SMILESCC1CN(c2nccc(CCl)c2F)CC1C
InChIInChI=1S/C12H16ClFN2/c1-8-6-16(7-9(8)2)12-11(14)10(5-13)3-4-15-12/h3-4,8-9H,5-7H2,1-2H3
InChIKeyLDBKMNYXZRLVOK-UHFFFAOYSA-N
XLogP3.05
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(3,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine?
The IUPAC name of 4-(chloromethyl)-2-(3,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine (CID 105383656) is 4-(chloromethyl)-2-(3,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine.
What is the SMILES notation for 4-(chloromethyl)-2-(3,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine?
The canonical SMILES for 4-(chloromethyl)-2-(3,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine is CC1CN(c2nccc(CCl)c2F)CC1C.
What is the InChIKey of 4-(chloromethyl)-2-(3,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine?
The InChIKey is LDBKMNYXZRLVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2/c1-8-6-16(7-9(8)2)12-11(14)10(5-13)3-4-15-12/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-(3,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine?
4-(chloromethyl)-2-(3,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine has a molecular weight of 242.72 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(3,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine is sourced from PubChem (CID 105383656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).