1-(3-bromoprop-1-ynyl)-3-fluoro-5-methylbenzene

C10H8BrF — CID 130055753

IUPAC1-(3-bromoprop-1-ynyl)-3-fluoro-5-methylbenzene
SMILESCc1cc(F)cc(C#CCBr)c1
InChIInChI=1S/C10H8BrF/c1-8-5-9(3-2-4-11)7-10(12)6-8/h5-7H,4H2,1H3
InChIKeyGVFTWTRCVRPFAG-UHFFFAOYSA-N
MW227.08 g/mol
LogP2.88
Rot. Bonds

About 1-(3-bromoprop-1-ynyl)-3-fluoro-5-methylbenzene

1-(3-bromoprop-1-ynyl)-3-fluoro-5-methylbenzene (PubChem CID 130055753) has the molecular formula C10H8BrF and a molecular weight of 227.08 g/mol. Its IUPAC name is 1-(3-bromoprop-1-ynyl)-3-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1-(3-bromoprop-1-ynyl)-3-fluoro-5-methylbenzene
PubChem CID130055753
Molecular FormulaC10H8BrF
Molecular Weight227.08 g/mol
Exact Mass225.98
IUPAC Name1-(3-bromoprop-1-ynyl)-3-fluoro-5-methylbenzene
SMILESCc1cc(F)cc(C#CCBr)c1
InChIInChI=1S/C10H8BrF/c1-8-5-9(3-2-4-11)7-10(12)6-8/h5-7H,4H2,1H3
InChIKeyGVFTWTRCVRPFAG-UHFFFAOYSA-N
XLogP2.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.08
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoprop-1-ynyl)-3-fluoro-5-methylbenzene?
The IUPAC name of 1-(3-bromoprop-1-ynyl)-3-fluoro-5-methylbenzene (CID 130055753) is 1-(3-bromoprop-1-ynyl)-3-fluoro-5-methylbenzene.
What is the SMILES notation for 1-(3-bromoprop-1-ynyl)-3-fluoro-5-methylbenzene?
The canonical SMILES for 1-(3-bromoprop-1-ynyl)-3-fluoro-5-methylbenzene is Cc1cc(F)cc(C#CCBr)c1.
What is the InChIKey of 1-(3-bromoprop-1-ynyl)-3-fluoro-5-methylbenzene?
The InChIKey is GVFTWTRCVRPFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF/c1-8-5-9(3-2-4-11)7-10(12)6-8/h5-7H,4H2,1H3.
What are the key properties of 1-(3-bromoprop-1-ynyl)-3-fluoro-5-methylbenzene?
1-(3-bromoprop-1-ynyl)-3-fluoro-5-methylbenzene has a molecular weight of 227.08 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoprop-1-ynyl)-3-fluoro-5-methylbenzene is sourced from PubChem (CID 130055753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).