4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene

C18H19BrClF — CID 66257841

IUPAC4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene
SMILESCCC(C)(C)c1ccc(C(Cl)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C18H19BrClF/c1-4-18(2,3)13-7-5-12(6-8-13)17(20)15-10-9-14(19)11-16(15)21/h5-11,17H,4H2,1-3H3
InChIKeyLIXRHOOFGQWYLI-UHFFFAOYSA-N
MW369.71 g/mol
LogP6.60
Rot. Bonds4

About 4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene

4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene (PubChem CID 66257841) has the molecular formula C18H19BrClF and a molecular weight of 369.71 g/mol. Its IUPAC name is 4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene
PubChem CID66257841
Molecular FormulaC18H19BrClF
Molecular Weight369.71 g/mol
Exact Mass368.03
IUPAC Name4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene
SMILESCCC(C)(C)c1ccc(C(Cl)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C18H19BrClF/c1-4-18(2,3)13-7-5-12(6-8-13)17(20)15-10-9-14(19)11-16(15)21/h5-11,17H,4H2,1-3H3
InChIKeyLIXRHOOFGQWYLI-UHFFFAOYSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.71
LogP ≤ 56.60
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

4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene
CID 63431865
1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene
CID 66260161
4-bromo-1-[chloro-(4-chlorophenyl)methyl]-2-fluorobenzene
CID 55199444
4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene
CID 63429439
2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene
CID 107991967
2-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4-dimethylbenzene
CID 66258234
1,3-dibromo-5-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]benzene
CID 107980960
1-[chloro-(4-ethylphenyl)methyl]-4-(2-methylbutan-2-yl)benzene
CID 66259588
4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene
CID 65307334
1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399675
4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434442
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene
CID 115369813

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene?
The IUPAC name of 4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene (CID 66257841) is 4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene is CCC(C)(C)c1ccc(C(Cl)c2ccc(Br)cc2F)cc1.
What is the InChIKey of 4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene?
The InChIKey is LIXRHOOFGQWYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClF/c1-4-18(2,3)13-7-5-12(6-8-13)17(20)15-10-9-14(19)11-16(15)21/h5-11,17H,4H2,1-3H3.
What are the key properties of 4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene?
4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene has a molecular weight of 369.71 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene is sourced from PubChem (CID 66257841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).