2-bromo-4-(1-bromopentyl)-1-fluorobenzene

C11H13Br2F — CID 79742692

IUPAC2-bromo-4-(1-bromopentyl)-1-fluorobenzene
SMILESCCCCC(Br)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H13Br2F/c1-2-3-4-9(12)8-5-6-11(14)10(13)7-8/h5-7,9H,2-4H2,1H3
InChIKeyQQPVPAGAGODVLN-UHFFFAOYSA-N
MW324.03 g/mol
LogP5.21
Rot. Bonds4

About 2-bromo-4-(1-bromopentyl)-1-fluorobenzene

2-bromo-4-(1-bromopentyl)-1-fluorobenzene (PubChem CID 79742692) has the molecular formula C11H13Br2F and a molecular weight of 324.03 g/mol. Its IUPAC name is 2-bromo-4-(1-bromopentyl)-1-fluorobenzene.

Molecular Properties

Compound Name2-bromo-4-(1-bromopentyl)-1-fluorobenzene
PubChem CID79742692
Molecular FormulaC11H13Br2F
Molecular Weight324.03 g/mol
Exact Mass321.94
IUPAC Name2-bromo-4-(1-bromopentyl)-1-fluorobenzene
SMILESCCCCC(Br)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H13Br2F/c1-2-3-4-9(12)8-5-6-11(14)10(13)7-8/h5-7,9H,2-4H2,1H3
InChIKeyQQPVPAGAGODVLN-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.03
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-bromo-4-(1-bromopentyl)-1-fluorobenzene 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

(1S)-1-(3-bromo-4-fluorophenyl)pentan-1-amine
CID 146013246
(1R)-1-(3-bromo-4-fluorophenyl)pentan-1-amine;hydrochloride
CID 171200915
2-bromo-4-(1-chloroheptyl)-1-fluorobenzene
CID 114753675
(1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79020953
(1R)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79021010
1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79016413
1-(3-bromo-4-fluorophenyl)-N-methylnonan-1-amine
CID 79746685
2-bromo-4-(1-bromodecyl)-1-methoxybenzene
CID 65426016
1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine
CID 82810387
1-(3-bromo-4-fluorophenyl)-2-propylpentan-1-ol
CID 82988198
2-bromo-4-(1-bromopentyl)-1-(2-methoxyethoxy)benzene
CID 104662326
4-(1-bromononyl)-2-fluoro-1-methoxybenzene
CID 65426024

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-bromopentyl)-1-fluorobenzene?
The IUPAC name of 2-bromo-4-(1-bromopentyl)-1-fluorobenzene (CID 79742692) is 2-bromo-4-(1-bromopentyl)-1-fluorobenzene.
What is the SMILES notation for 2-bromo-4-(1-bromopentyl)-1-fluorobenzene?
The canonical SMILES for 2-bromo-4-(1-bromopentyl)-1-fluorobenzene is CCCCC(Br)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-bromo-4-(1-bromopentyl)-1-fluorobenzene?
The InChIKey is QQPVPAGAGODVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2F/c1-2-3-4-9(12)8-5-6-11(14)10(13)7-8/h5-7,9H,2-4H2,1H3.
What are the key properties of 2-bromo-4-(1-bromopentyl)-1-fluorobenzene?
2-bromo-4-(1-bromopentyl)-1-fluorobenzene has a molecular weight of 324.03 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-bromopentyl)-1-fluorobenzene is sourced from PubChem (CID 79742692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).