1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene

C17H18BrF — CID 63440508

IUPAC1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene
SMILESCCCc1ccc(C(Br)Cc2cccc(F)c2)cc1
InChIInChI=1S/C17H18BrF/c1-2-4-13-7-9-15(10-8-13)17(18)12-14-5-3-6-16(19)11-14/h3,5-11,17H,2,4,12H2,1H3
InChIKeyNQHQKWQXPHWOKE-UHFFFAOYSA-N
MW321.23 g/mol
LogP5.46
Rot. Bonds5

About 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene

1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene (PubChem CID 63440508) has the molecular formula C17H18BrF and a molecular weight of 321.23 g/mol. Its IUPAC name is 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene
PubChem CID63440508
Molecular FormulaC17H18BrF
Molecular Weight321.23 g/mol
Exact Mass320.06
IUPAC Name1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene
SMILESCCCc1ccc(C(Br)Cc2cccc(F)c2)cc1
InChIInChI=1S/C17H18BrF/c1-2-4-13-7-9-15(10-8-13)17(18)12-14-5-3-6-16(19)11-14/h3,5-11,17H,2,4,12H2,1H3
InChIKeyNQHQKWQXPHWOKE-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.23
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene
CID 63440555
1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene
CID 63543665
1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene
CID 63439710
1-[1-bromo-2-(3-fluorophenyl)ethyl]-3,5-dichlorobenzene
CID 63543838
2-bromo-4-[1-bromo-2-(3-fluorophenyl)ethyl]-1-ethoxybenzene
CID 104661676
3-[1-bromo-2-(3-fluorophenyl)ethyl]furan
CID 63018725
1-(2,2-dibromoethyl)-3-fluorobenzene
CID 89414969
1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-fluorobenzene
CID 55198173
1-[2-bromo-2-(4-fluorophenyl)ethyl]-3-methoxybenzene
CID 61086300
2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene
CID 63543671
N-[(3-fluorophenyl)methyl]-4-propylaniline
CID 29045443
1-(3-bromo-2-ethylbutyl)-3-fluorobenzene
CID 63471794

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene?
The IUPAC name of 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene (CID 63440508) is 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene?
The canonical SMILES for 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene is CCCc1ccc(C(Br)Cc2cccc(F)c2)cc1.
What is the InChIKey of 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene?
The InChIKey is NQHQKWQXPHWOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF/c1-2-4-13-7-9-15(10-8-13)17(18)12-14-5-3-6-16(19)11-14/h3,5-11,17H,2,4,12H2,1H3.
What are the key properties of 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene?
1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene has a molecular weight of 321.23 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene is sourced from PubChem (CID 63440508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).