1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene

C18H20BrFO — CID 63543665

IUPAC1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene
SMILESCCCCOc1ccc(C(Br)Cc2cccc(F)c2)cc1
InChIInChI=1S/C18H20BrFO/c1-2-3-11-21-17-9-7-15(8-10-17)18(19)13-14-5-4-6-16(20)12-14/h4-10,12,18H,2-3,11,13H2,1H3
InChIKeyZYMYHCYTJOEVST-UHFFFAOYSA-N
MW351.26 g/mol
LogP5.68
Rot. Bonds7

About 1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene

1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene (PubChem CID 63543665) has the molecular formula C18H20BrFO and a molecular weight of 351.26 g/mol. Its IUPAC name is 1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene
PubChem CID63543665
Molecular FormulaC18H20BrFO
Molecular Weight351.26 g/mol
Exact Mass350.07
IUPAC Name1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene
SMILESCCCCOc1ccc(C(Br)Cc2cccc(F)c2)cc1
InChIInChI=1S/C18H20BrFO/c1-2-3-11-21-17-9-7-15(8-10-17)18(19)13-14-5-4-6-16(20)12-14/h4-10,12,18H,2-3,11,13H2,1H3
InChIKeyZYMYHCYTJOEVST-UHFFFAOYSA-N
XLogP5.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.26
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene
CID 63440508
1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene
CID 63439710
[2-(3-fluorophenyl)-1-(4-propoxyphenyl)ethyl]hydrazine
CID 105204863
2-bromo-4-[1-bromo-2-(3-fluorophenyl)ethyl]-1-ethoxybenzene
CID 104661676
1-(4-ethoxyphenyl)-2-(3-fluorophenyl)ethanol
CID 61099189
1-[2-bromo-2-(4-fluorophenyl)ethyl]-3-methoxybenzene
CID 61086300
butyl (2R)-2-amino-3-(3-fluorophenyl)propanoate
CID 118369971
1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene
CID 63543740
1-[1-bromo-2-(3-fluorophenyl)ethyl]-3,5-dichlorobenzene
CID 63543838
1-butyl-4-[(3-fluorophenyl)methoxy]benzene
CID 162218759
2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene
CID 63543671
1-(1-bromo-2-phenylethyl)-3-propoxybenzene
CID 63529881

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene?
The IUPAC name of 1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene (CID 63543665) is 1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene.
What is the SMILES notation for 1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene?
The canonical SMILES for 1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene is CCCCOc1ccc(C(Br)Cc2cccc(F)c2)cc1.
What is the InChIKey of 1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene?
The InChIKey is ZYMYHCYTJOEVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFO/c1-2-3-11-21-17-9-7-15(8-10-17)18(19)13-14-5-4-6-16(20)12-14/h4-10,12,18H,2-3,11,13H2,1H3.
What are the key properties of 1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene?
1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene has a molecular weight of 351.26 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene is sourced from PubChem (CID 63543665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).