1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene

C23H38BrFO — CID 151498837

IUPAC1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene
SMILESCCCCCCCCC(OCc1ccc(Br)c(F)c1)C(C)(C)C(C)(C)C
InChIInChI=1S/C23H38BrFO/c1-7-8-9-10-11-12-13-21(23(5,6)22(2,3)4)26-17-18-14-15-19(24)20(25)16-18/h14-16,21H,7-13,17H2,1-6H3
InChIKeyPPZFBNKUGIONEW-UHFFFAOYSA-N
MW429.46 g/mol
LogP8.30
Rot. Bonds11

About 1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene

1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene (PubChem CID 151498837) has the molecular formula C23H38BrFO and a molecular weight of 429.46 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene
PubChem CID151498837
Molecular FormulaC23H38BrFO
Molecular Weight429.46 g/mol
Exact Mass428.21
IUPAC Name1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene
SMILESCCCCCCCCC(OCc1ccc(Br)c(F)c1)C(C)(C)C(C)(C)C
InChIInChI=1S/C23H38BrFO/c1-7-8-9-10-11-12-13-21(23(5,6)22(2,3)4)26-17-18-14-15-19(24)20(25)16-18/h14-16,21H,7-13,17H2,1-6H3
InChIKeyPPZFBNKUGIONEW-UHFFFAOYSA-N
XLogP8.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene?
The IUPAC name of 1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene (CID 151498837) is 1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene.
What is the SMILES notation for 1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene?
The canonical SMILES for 1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene is CCCCCCCCC(OCc1ccc(Br)c(F)c1)C(C)(C)C(C)(C)C.
What is the InChIKey of 1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene?
The InChIKey is PPZFBNKUGIONEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38BrFO/c1-7-8-9-10-11-12-13-21(23(5,6)22(2,3)4)26-17-18-14-15-19(24)20(25)16-18/h14-16,21H,7-13,17H2,1-6H3.
What are the key properties of 1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene?
1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene has a molecular weight of 429.46 g/mol, XLogP of 8.30, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene is sourced from PubChem (CID 151498837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).