2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene

C18H20BrF — CID 63439662

IUPAC2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene
SMILESCCCCc1ccc(C(Br)c2cc(F)ccc2C)cc1
InChIInChI=1S/C18H20BrF/c1-3-4-5-14-7-9-15(10-8-14)18(19)17-12-16(20)11-6-13(17)2/h6-12,18H,3-5H2,1-2H3
InChIKeyQILOXQBNMWHMCL-UHFFFAOYSA-N
MW335.26 g/mol
LogP5.96
Rot. Bonds5

About 2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene

2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene (PubChem CID 63439662) has the molecular formula C18H20BrF and a molecular weight of 335.26 g/mol. Its IUPAC name is 2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene
PubChem CID63439662
Molecular FormulaC18H20BrF
Molecular Weight335.26 g/mol
Exact Mass334.07
IUPAC Name2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene
SMILESCCCCc1ccc(C(Br)c2cc(F)ccc2C)cc1
InChIInChI=1S/C18H20BrF/c1-3-4-5-14-7-9-15(10-8-14)18(19)17-12-16(20)11-6-13(17)2/h6-12,18H,3-5H2,1-2H3
InChIKeyQILOXQBNMWHMCL-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.26
LogP ≤ 55.96
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

(2-bromo-5-fluorophenyl)-(4-butylphenyl)methanamine
CID 43096393
1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene
CID 63431388
4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439924
1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 102884536
1-bromo-2-[bromo-(4-ethylphenyl)methyl]-4-fluorobenzene
CID 63440295
1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene
CID 63440181
1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene
CID 81461369
(2-bromo-4-fluorophenyl)-(4-butylphenyl)methanol
CID 63427122
2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene
CID 63431902
6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63438997
1-[bromo-(4-butylphenyl)methyl]-2-iodobenzene
CID 63440010

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene?
The IUPAC name of 2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene (CID 63439662) is 2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene is CCCCc1ccc(C(Br)c2cc(F)ccc2C)cc1.
What is the InChIKey of 2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene?
The InChIKey is QILOXQBNMWHMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF/c1-3-4-5-14-7-9-15(10-8-14)18(19)17-12-16(20)11-6-13(17)2/h6-12,18H,3-5H2,1-2H3.
What are the key properties of 2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene?
2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene has a molecular weight of 335.26 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene is sourced from PubChem (CID 63439662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).