1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene

C21H35FO2 — CID 164710655

IUPAC1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene
SMILESCC(C)(C)CCCOCCCCOc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C21H35FO2/c1-20(2,3)12-9-14-23-13-7-8-15-24-17-10-11-18(19(22)16-17)21(4,5)6/h10-11,16H,7-9,12-15H2,1-6H3
InChIKeyIGISTTWCOZDDRO-UHFFFAOYSA-N
MW338.51 g/mol
LogP6.13
Rot. Bonds9

About 1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene

1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene (PubChem CID 164710655) has the molecular formula C21H35FO2 and a molecular weight of 338.51 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene.

Molecular Properties

Compound Name1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene
PubChem CID164710655
Molecular FormulaC21H35FO2
Molecular Weight338.51 g/mol
Exact Mass338.26
IUPAC Name1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene
SMILESCC(C)(C)CCCOCCCCOc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C21H35FO2/c1-20(2,3)12-9-14-23-13-7-8-15-24-17-10-11-18(19(22)16-17)21(4,5)6/h10-11,16H,7-9,12-15H2,1-6H3
InChIKeyIGISTTWCOZDDRO-UHFFFAOYSA-N
XLogP6.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.51
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-2-fluoro-4-(methoxymethoxy)benzene
CID 146377288
(1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine
CID 114209341
1-[5-(4,4-dimethylpentoxy)pentoxy]-4,4-dimethylpentane
CID 158699807
4,4-dimethylpentoxybenzene;fluoromethane
CID 158387745
(1R)-1-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]ethanol
CID 107719914
5-(4-bromo-3-fluorophenoxy)-2,2-dimethylpentan-1-amine
CID 65256229
5-[2-(3,4-difluorophenoxy)ethoxy]pentan-1-amine
CID 82353668
1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol
CID 64814224
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
2-fluoro-4-[2-(3-methoxypropoxy)ethoxy]-1-methylbenzene
CID 107171281
[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid
CID 65203771
2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene
CID 107171353

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene?
The IUPAC name of 1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene (CID 164710655) is 1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene.
What is the SMILES notation for 1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene?
The canonical SMILES for 1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene is CC(C)(C)CCCOCCCCOc1ccc(C(C)(C)C)c(F)c1.
What is the InChIKey of 1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene?
The InChIKey is IGISTTWCOZDDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FO2/c1-20(2,3)12-9-14-23-13-7-8-15-24-17-10-11-18(19(22)16-17)21(4,5)6/h10-11,16H,7-9,12-15H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene?
1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene has a molecular weight of 338.51 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene is sourced from PubChem (CID 164710655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).