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

C13H17BrClF — CID 114753675

IUPAC2-bromo-4-(1-chloroheptyl)-1-fluorobenzene
SMILESCCCCCCC(Cl)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H17BrClF/c1-2-3-4-5-6-12(15)10-7-8-13(16)11(14)9-10/h7-9,12H,2-6H2,1H3
InChIKeyXQXSVQBZTSHTAT-UHFFFAOYSA-N
MW307.63 g/mol
LogP5.84
Rot. Bonds6

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

2-bromo-4-(1-chloroheptyl)-1-fluorobenzene (PubChem CID 114753675) has the molecular formula C13H17BrClF and a molecular weight of 307.63 g/mol. Its IUPAC name is 2-bromo-4-(1-chloroheptyl)-1-fluorobenzene.

Molecular Properties

Compound Name2-bromo-4-(1-chloroheptyl)-1-fluorobenzene
PubChem CID114753675
Molecular FormulaC13H17BrClF
Molecular Weight307.63 g/mol
Exact Mass306.02
IUPAC Name2-bromo-4-(1-chloroheptyl)-1-fluorobenzene
SMILESCCCCCCC(Cl)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H17BrClF/c1-2-3-4-5-6-12(15)10-7-8-13(16)11(14)9-10/h7-9,12H,2-6H2,1H3
InChIKeyXQXSVQBZTSHTAT-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.63
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(3-bromo-4-fluorophenyl)-N-methylnonan-1-amine
CID 79746685
1-chloro-4-(1-chlorooctyl)benzene
CID 63429176
1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine
CID 82810387
(1S)-1-(3-bromo-4-fluorophenyl)pentan-1-amine
CID 146013246
2-bromo-4-(1-bromopentyl)-1-fluorobenzene
CID 79742692
(1R)-1-(3-bromo-4-fluorophenyl)pentan-1-amine;hydrochloride
CID 171200915
1-(1-chloroheptyl)-4-methylbenzene
CID 114753474
1-(1-chlorooctyl)-4-propan-2-ylbenzene
CID 55199303
(1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79020953
5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene
CID 65427553
3-bromo-N-dodecyl-4-fluoroaniline
CID 104777613
(1R)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79021010

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-chloroheptyl)-1-fluorobenzene?
The IUPAC name of 2-bromo-4-(1-chloroheptyl)-1-fluorobenzene (CID 114753675) is 2-bromo-4-(1-chloroheptyl)-1-fluorobenzene.
What is the SMILES notation for 2-bromo-4-(1-chloroheptyl)-1-fluorobenzene?
The canonical SMILES for 2-bromo-4-(1-chloroheptyl)-1-fluorobenzene is CCCCCCC(Cl)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-bromo-4-(1-chloroheptyl)-1-fluorobenzene?
The InChIKey is XQXSVQBZTSHTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClF/c1-2-3-4-5-6-12(15)10-7-8-13(16)11(14)9-10/h7-9,12H,2-6H2,1H3.
What are the key properties of 2-bromo-4-(1-chloroheptyl)-1-fluorobenzene?
2-bromo-4-(1-chloroheptyl)-1-fluorobenzene has a molecular weight of 307.63 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-chloroheptyl)-1-fluorobenzene is sourced from PubChem (CID 114753675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).