1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene

C18H20BrFO — CID 63456690

IUPAC1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene
SMILESCc1ccc(OCc2ccc(F)c(Br)c2)c(C(C)(C)C)c1
InChIInChI=1S/C18H20BrFO/c1-12-5-8-17(14(9-12)18(2,3)4)21-11-13-6-7-16(20)15(19)10-13/h5-10H,11H2,1-4H3
InChIKeyACJDYYWOIMKAOT-UHFFFAOYSA-N
MW351.26 g/mol
LogP5.77
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene

1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene (PubChem CID 63456690) has the molecular formula C18H20BrFO and a molecular weight of 351.26 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene
PubChem CID63456690
Molecular FormulaC18H20BrFO
Molecular Weight351.26 g/mol
Exact Mass350.07
IUPAC Name1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene
SMILESCc1ccc(OCc2ccc(F)c(Br)c2)c(C(C)(C)C)c1
InChIInChI=1S/C18H20BrFO/c1-12-5-8-17(14(9-12)18(2,3)4)21-11-13-6-7-16(20)15(19)10-13/h5-10H,11H2,1-4H3
InChIKeyACJDYYWOIMKAOT-UHFFFAOYSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.26
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene 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

(1R)-1-[2-[(3-bromo-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine
CID 78936734
[4-[(2-tert-butyl-4-methylphenoxy)methyl]phenyl]methanamine
CID 22688671
2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid
CID 61037590
2-bromo-1-[(3-bromo-4-fluorophenyl)methoxy]-4-fluorobenzene
CID 55219072
3-[(2-tert-butyl-4-methylphenoxy)methyl]-5-fluoroaniline
CID 115980160
2-bromo-1-[(3-bromo-4-fluorophenyl)methoxy]-4-(chloromethyl)benzene
CID 63534718
2-bromo-4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-fluorobenzene
CID 63534999
2-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorophenyl]ethanamine
CID 107692866
[5-[(2-tert-butyl-4-methylphenoxy)methyl]-2-pyridinyl]hydrazine
CID 62244490
1-[(3-bromo-4-fluorophenyl)methoxy]-2,3-difluorobenzene
CID 63457062
2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene
CID 103038481
2-bromo-4-[(3,4-dimethylphenoxy)methyl]-1-fluorobenzene
CID 63458365

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene (CID 63456690) is 1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene is Cc1ccc(OCc2ccc(F)c(Br)c2)c(C(C)(C)C)c1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene?
The InChIKey is ACJDYYWOIMKAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFO/c1-12-5-8-17(14(9-12)18(2,3)4)21-11-13-6-7-16(20)15(19)10-13/h5-10H,11H2,1-4H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene?
1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene has a molecular weight of 351.26 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene is sourced from PubChem (CID 63456690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).