1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene

C16H15Br2FO — CID 63441116

IUPAC1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene
SMILESCC(C)Oc1ccc(C(Br)c2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C16H15Br2FO/c1-10(2)20-13-6-3-11(4-7-13)16(18)12-5-8-14(17)15(19)9-12/h3-10,16H,1-2H3
InChIKeyNRMTYJHSDGDKSM-UHFFFAOYSA-N
MW402.10 g/mol
LogP5.86
Rot. Bonds4

About 1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene

1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene (PubChem CID 63441116) has the molecular formula C16H15Br2FO and a molecular weight of 402.10 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene
PubChem CID63441116
Molecular FormulaC16H15Br2FO
Molecular Weight402.10 g/mol
Exact Mass399.95
IUPAC Name1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene
SMILESCC(C)Oc1ccc(C(Br)c2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C16H15Br2FO/c1-10(2)20-13-6-3-11(4-7-13)16(18)12-5-8-14(17)15(19)9-12/h3-10,16H,1-2H3
InChIKeyNRMTYJHSDGDKSM-UHFFFAOYSA-N
XLogP5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.10
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-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

4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,2-difluorobenzene
CID 63441119
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene
CID 63441611
[(4-bromo-3-fluorophenyl)-(4-propan-2-yloxyphenyl)methyl]hydrazine
CID 105304152
1-bromo-4-[bromo-(4-methylphenyl)methyl]-2-fluorobenzene
CID 63437045
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-propan-2-ylbenzene
CID 63441254
2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene
CID 63441575
1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene
CID 63441349
1-bromo-3-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene
CID 107958755
1-bromo-4-[bromo-(4-methoxy-3-methylphenyl)methyl]-2-fluorobenzene
CID 63442700
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene
CID 63441120
1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63438166
1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene
CID 63439428

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene?
The IUPAC name of 1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene (CID 63441116) is 1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene?
The canonical SMILES for 1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene is CC(C)Oc1ccc(C(Br)c2ccc(Br)c(F)c2)cc1.
What is the InChIKey of 1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene?
The InChIKey is NRMTYJHSDGDKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2FO/c1-10(2)20-13-6-3-11(4-7-13)16(18)12-5-8-14(17)15(19)9-12/h3-10,16H,1-2H3.
What are the key properties of 1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene?
1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene has a molecular weight of 402.10 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene is sourced from PubChem (CID 63441116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).