5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene

C9H9Br2F — CID 130140651

IUPAC5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene
SMILESCc1cc(Br)cc(C(C)Br)c1F
InChIInChI=1S/C9H9Br2F/c1-5-3-7(11)4-8(6(2)10)9(5)12/h3-4,6H,1-2H3
InChIKeyCIQPYWNFRMSNET-UHFFFAOYSA-N
MW295.98 g/mol
LogP4.35
Rot. Bonds1

About 5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene

5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene (PubChem CID 130140651) has the molecular formula C9H9Br2F and a molecular weight of 295.98 g/mol. Its IUPAC name is 5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene
PubChem CID130140651
Molecular FormulaC9H9Br2F
Molecular Weight295.98 g/mol
Exact Mass293.91
IUPAC Name5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene
SMILESCc1cc(Br)cc(C(C)Br)c1F
InChIInChI=1S/C9H9Br2F/c1-5-3-7(11)4-8(6(2)10)9(5)12/h3-4,6H,1-2H3
InChIKeyCIQPYWNFRMSNET-UHFFFAOYSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.98
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)ethane-1,2-diamine
CID 130731681
(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutan-1-amine
CID 171204972
2-(5-bromo-2-fluoro-3-methylphenyl)-2-hydroxyacetic acid
CID 83403424
(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride
CID 171204956
(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine
CID 171224532
(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine
CID 171204961
(S)-(5-bromo-2-fluoro-3-methylphenyl)-cyclopentylmethanamine;hydrochloride
CID 171224555
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine
CID 171164539
4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468252
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063
(S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171204986
(S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine
CID 171204987

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene?
The IUPAC name of 5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene (CID 130140651) is 5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene.
What is the SMILES notation for 5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene?
The canonical SMILES for 5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene is Cc1cc(Br)cc(C(C)Br)c1F.
What is the InChIKey of 5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene?
The InChIKey is CIQPYWNFRMSNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2F/c1-5-3-7(11)4-8(6(2)10)9(5)12/h3-4,6H,1-2H3.
What are the key properties of 5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene?
5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene has a molecular weight of 295.98 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene is sourced from PubChem (CID 130140651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).