4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine

C18H21F2NO — CID 163987326

IUPAC4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine
SMILESCC(C)CC(C)COc1ccc(-c2ccnc(F)c2)cc1F
InChIInChI=1S/C18H21F2NO/c1-12(2)8-13(3)11-22-17-5-4-14(9-16(17)19)15-6-7-21-18(20)10-15/h4-7,9-10,12-13H,8,11H2,1-3H3
InChIKeyTXMFOAKNVLZCNI-UHFFFAOYSA-N
MW305.37 g/mol
LogP5.09
Rot. Bonds6

About 4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine

4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine (PubChem CID 163987326) has the molecular formula C18H21F2NO and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine.

Molecular Properties

Compound Name4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine
PubChem CID163987326
Molecular FormulaC18H21F2NO
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine
SMILESCC(C)CC(C)COc1ccc(-c2ccnc(F)c2)cc1F
InChIInChI=1S/C18H21F2NO/c1-12(2)8-13(3)11-22-17-5-4-14(9-16(17)19)15-6-7-21-18(20)10-15/h4-7,9-10,12-13H,8,11H2,1-3H3
InChIKeyTXMFOAKNVLZCNI-UHFFFAOYSA-N
XLogP5.09
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.37
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine?
The IUPAC name of 4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine (CID 163987326) is 4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine.
What is the SMILES notation for 4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine?
The canonical SMILES for 4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine is CC(C)CC(C)COc1ccc(-c2ccnc(F)c2)cc1F.
What is the InChIKey of 4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine?
The InChIKey is TXMFOAKNVLZCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO/c1-12(2)8-13(3)11-22-17-5-4-14(9-16(17)19)15-6-7-21-18(20)10-15/h4-7,9-10,12-13H,8,11H2,1-3H3.
What are the key properties of 4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine?
4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine has a molecular weight of 305.37 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine is sourced from PubChem (CID 163987326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).