2-bromo-1-fluoro-4-pentylbenzene

C11H14BrF — CID 155293840

IUPAC2-bromo-1-fluoro-4-pentylbenzene
SMILESCCCCCc1ccc(F)c(Br)c1
InChIInChI=1S/C11H14BrF/c1-2-3-4-5-9-6-7-11(13)10(12)8-9/h6-8H,2-5H2,1H3
InChIKeyTZDCMAKVPKQKNF-UHFFFAOYSA-N
MW245.13 g/mol
LogP4.32
Rot. Bonds4

About 2-bromo-1-fluoro-4-pentylbenzene

2-bromo-1-fluoro-4-pentylbenzene (PubChem CID 155293840) has the molecular formula C11H14BrF and a molecular weight of 245.13 g/mol. Its IUPAC name is 2-bromo-1-fluoro-4-pentylbenzene.

Molecular Properties

Compound Name2-bromo-1-fluoro-4-pentylbenzene
PubChem CID155293840
Molecular FormulaC11H14BrF
Molecular Weight245.13 g/mol
Exact Mass244.03
IUPAC Name2-bromo-1-fluoro-4-pentylbenzene
SMILESCCCCCc1ccc(F)c(Br)c1
InChIInChI=1S/C11H14BrF/c1-2-3-4-5-9-6-7-11(13)10(12)8-9/h6-8H,2-5H2,1H3
InChIKeyTZDCMAKVPKQKNF-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.13
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-bromo-1-fluoro-4-pentylbenzene 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

2-bromo-1-fluoro-4-undecylbenzene
CID 10958447
2-bromo-4-(4-bromobutyl)-1-fluorobenzene
CID 64506679
1,2-dibromo-4-hexylbenzene
CID 54422362
3-(3-bromo-4-fluorophenyl)propane-1-thiol
CID 146910574
2-bromo-1-[(Z)-2-(2-bromo-4-pentylphenyl)ethenyl]-4-pentylbenzene
CID 134887709
2-fluoro-4-pentylaniline
CID 146198864
2-bromo-1-fluoro-4-methylbenzene;ethane;nonane
CID 143643780
2-bromo-1-ethoxy-4-pentylbenzene
CID 171368096
N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 55191844
N-[(3-bromo-4-fluorophenyl)methyl]-N-ethylbutan-1-amine
CID 55220419
1-(3-bromo-4-fluorophenyl)-N-methylnonan-2-amine
CID 115819004
2-bromo-4-pentylbenzoic acid
CID 15327817

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-4-pentylbenzene?
The IUPAC name of 2-bromo-1-fluoro-4-pentylbenzene (CID 155293840) is 2-bromo-1-fluoro-4-pentylbenzene.
What is the SMILES notation for 2-bromo-1-fluoro-4-pentylbenzene?
The canonical SMILES for 2-bromo-1-fluoro-4-pentylbenzene is CCCCCc1ccc(F)c(Br)c1.
What is the InChIKey of 2-bromo-1-fluoro-4-pentylbenzene?
The InChIKey is TZDCMAKVPKQKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF/c1-2-3-4-5-9-6-7-11(13)10(12)8-9/h6-8H,2-5H2,1H3.
What are the key properties of 2-bromo-1-fluoro-4-pentylbenzene?
2-bromo-1-fluoro-4-pentylbenzene has a molecular weight of 245.13 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-4-pentylbenzene is sourced from PubChem (CID 155293840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).