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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Related Compounds

4-[4-[(2R)-2,4-dimethylpentoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-b]pyridine
CID 145286257
4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridine;methanamine
CID 145286303
2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine
CID 123296876
1-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]ethanol
CID 114200314
2-fluoro-4-[4-(4-methylphenyl)phenyl]-1-(2-methylpropoxy)benzene
CID 144809365
N-[7-[4-[(2R)-2,4-dimethylpentoxy]-3-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]acetamide
CID 146260386
4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine
CID 150539730
5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine
CID 152541991
tert-butyl N-[(2S)-1-[4-(2-amino-4-pyridinyl)-2-fluorophenoxy]-4-methylpentan-2-yl]carbamate
CID 140845652
6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine
CID 144939984
N-[4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-pyridinyl]-1,3-thiazol-2-amine
CID 145286245
methyl N-[4-[2-(2,4-dimethylpentoxy)pyrimidin-5-yl]-2-pyridinyl]carbamate
CID 144939875

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).