1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene

C17H17BrF2 — CID 63439256

IUPAC1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene
SMILESCC(C)Cc1ccc(C(Br)c2cccc(F)c2F)cc1
InChIInChI=1S/C17H17BrF2/c1-11(2)10-12-6-8-13(9-7-12)16(18)14-4-3-5-15(19)17(14)20/h3-9,11,16H,10H2,1-2H3
InChIKeyDATGJMRWVMXAPW-UHFFFAOYSA-N
MW339.22 g/mol
LogP5.65
Rot. Bonds4

About 1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene

1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene (PubChem CID 63439256) has the molecular formula C17H17BrF2 and a molecular weight of 339.22 g/mol. Its IUPAC name is 1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene
PubChem CID63439256
Molecular FormulaC17H17BrF2
Molecular Weight339.22 g/mol
Exact Mass338.05
IUPAC Name1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene
SMILESCC(C)Cc1ccc(C(Br)c2cccc(F)c2F)cc1
InChIInChI=1S/C17H17BrF2/c1-11(2)10-12-6-8-13(9-7-12)16(18)14-4-3-5-15(19)17(14)20/h3-9,11,16H,10H2,1-2H3
InChIKeyDATGJMRWVMXAPW-UHFFFAOYSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.22
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene
CID 63441120
(2-fluorophenyl)-[4-(2-methylpropyl)phenyl]methanol
CID 61100681
1-[bromo(phenyl)methyl]-4-(2-methylpropyl)benzene
CID 19010746
5-[bromo-(2,3-difluorophenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65297158
1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene
CID 63430622
(2,3-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine
CID 105050770
1-(2-fluorophenyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine
CID 43480563
1-[bromo-(4-ethylphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63435881
1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,4-dimethylbenzene
CID 63436140
4-bromo-1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2-methylbenzene
CID 63436054
N-[(2-fluorophenyl)-[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 43488263
1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene
CID 63431072

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene?
The IUPAC name of 1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene (CID 63439256) is 1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene is CC(C)Cc1ccc(C(Br)c2cccc(F)c2F)cc1.
What is the InChIKey of 1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene?
The InChIKey is DATGJMRWVMXAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2/c1-11(2)10-12-6-8-13(9-7-12)16(18)14-4-3-5-15(19)17(14)20/h3-9,11,16H,10H2,1-2H3.
What are the key properties of 1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene?
1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene has a molecular weight of 339.22 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene is sourced from PubChem (CID 63439256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).