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

C18H20BrFO — CID 102884536

IUPAC1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene
SMILESCCCCc1ccc(C(Br)c2ccc(OC)cc2F)cc1
InChIInChI=1S/C18H20BrFO/c1-3-4-5-13-6-8-14(9-7-13)18(19)16-11-10-15(21-2)12-17(16)20/h6-12,18H,3-5H2,1-2H3
InChIKeyILHSHRKQNIEUPU-UHFFFAOYSA-N
MW351.26 g/mol
LogP5.66
Rot. Bonds6

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

1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene (PubChem CID 102884536) has the molecular formula C18H20BrFO and a molecular weight of 351.26 g/mol. Its IUPAC name is 1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene
PubChem CID102884536
Molecular FormulaC18H20BrFO
Molecular Weight351.26 g/mol
Exact Mass350.07
IUPAC Name1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene
SMILESCCCCc1ccc(C(Br)c2ccc(OC)cc2F)cc1
InChIInChI=1S/C18H20BrFO/c1-3-4-5-13-6-8-14(9-7-13)18(19)16-11-10-15(21-2)12-17(16)20/h6-12,18H,3-5H2,1-2H3
InChIKeyILHSHRKQNIEUPU-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.26
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81289241
1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene
CID 63440181
1-[bromo-(4-methoxyphenyl)methyl]-4-propylbenzene
CID 63440600
2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene
CID 63439662
4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439924
1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene
CID 81461369
1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-fluorobenzene
CID 55200086
(1R)-1-(2-fluoro-4-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171200074
1-(2-fluoro-4-methoxyphenyl)heptan-1-amine
CID 81305340
1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 81324965
4-bromo-1-[bromo-(4-ethylphenyl)methyl]-2-fluorobenzene
CID 63439911

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene?
The IUPAC name of 1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene (CID 102884536) is 1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene.
What is the SMILES notation for 1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene?
The canonical SMILES for 1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene is CCCCc1ccc(C(Br)c2ccc(OC)cc2F)cc1.
What is the InChIKey of 1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene?
The InChIKey is ILHSHRKQNIEUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFO/c1-3-4-5-13-6-8-14(9-7-13)18(19)16-11-10-15(21-2)12-17(16)20/h6-12,18H,3-5H2,1-2H3.
What are the key properties of 1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene?
1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene has a molecular weight of 351.26 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene is sourced from PubChem (CID 102884536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).