1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene

C17H17BrClF — CID 63440141

IUPAC1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene
SMILESCC(C)(C)c1ccc(C(Br)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H17BrClF/c1-17(2,3)12-6-4-11(5-7-12)16(18)14-9-8-13(20)10-15(14)19/h4-10,16H,1-3H3
InChIKeyKCZFXOWERWNYRA-UHFFFAOYSA-N
MW355.68 g/mol
LogP6.26
Rot. Bonds2

About 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene

1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene (PubChem CID 63440141) has the molecular formula C17H17BrClF and a molecular weight of 355.68 g/mol. Its IUPAC name is 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene.

Molecular Properties

Compound Name1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene
PubChem CID63440141
Molecular FormulaC17H17BrClF
Molecular Weight355.68 g/mol
Exact Mass354.02
IUPAC Name1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene
SMILESCC(C)(C)c1ccc(C(Br)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H17BrClF/c1-17(2,3)12-6-4-11(5-7-12)16(18)14-9-8-13(20)10-15(14)19/h4-10,16H,1-3H3
InChIKeyKCZFXOWERWNYRA-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.68
LogP ≤ 56.26
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-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene
CID 106863049
2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene
CID 63440057
1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene
CID 106862999
2-(4-tert-butylphenyl)-1-(2-chloro-4-fluorophenyl)ethanol
CID 63411155
2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879876
1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine
CID 102622505
1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81047970
1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene
CID 63439847
1,4-dibromo-2-[bromo-(2-chloro-4-fluorophenyl)methyl]benzene
CID 63437855
1-[bromo-(3,4-dichlorophenyl)methyl]-2,4-difluorobenzene
CID 63442364
1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene
CID 107477375
1-[bromo-(4-methylphenyl)methyl]-2,4-difluorobenzene
CID 63437391

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene?
The IUPAC name of 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene (CID 63440141) is 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene.
What is the SMILES notation for 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene?
The canonical SMILES for 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene is CC(C)(C)c1ccc(C(Br)c2ccc(F)cc2Cl)cc1.
What is the InChIKey of 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene?
The InChIKey is KCZFXOWERWNYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClF/c1-17(2,3)12-6-4-11(5-7-12)16(18)14-9-8-13(20)10-15(14)19/h4-10,16H,1-3H3.
What are the key properties of 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene?
1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene has a molecular weight of 355.68 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene is sourced from PubChem (CID 63440141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).