4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene

C11H10BrF — CID 170465611

IUPAC4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene
SMILESCc1ccc(C#CCCBr)cc1F
InChIInChI=1S/C11H10BrF/c1-9-5-6-10(8-11(9)13)4-2-3-7-12/h5-6,8H,3,7H2,1H3
InChIKeyLDPGLXNAHVCARK-UHFFFAOYSA-N
MW241.10 g/mol
LogP3.27
Rot. Bonds1

About 4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene

4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene (PubChem CID 170465611) has the molecular formula C11H10BrF and a molecular weight of 241.10 g/mol. Its IUPAC name is 4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene.

Molecular Properties

Compound Name4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene
PubChem CID170465611
Molecular FormulaC11H10BrF
Molecular Weight241.10 g/mol
Exact Mass239.99
IUPAC Name4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene
SMILESCc1ccc(C#CCCBr)cc1F
InChIInChI=1S/C11H10BrF/c1-9-5-6-10(8-11(9)13)4-2-3-7-12/h5-6,8H,3,7H2,1H3
InChIKeyLDPGLXNAHVCARK-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.10
LogP ≤ 53.27
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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Related Compounds

4-(4-bromobut-1-ynyl)-2-fluoroaniline
CID 170465764
5-(4-bromobut-1-ynyl)-2-methylbenzonitrile
CID 170466107
[4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine
CID 170466096
4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
CID 170465590
2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 123846615
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111
4-ethynyl-2-fluoro-1-methylbenzene
CID 22112316
5-(4-bromobut-1-ynyl)isoindole-1,3-dione
CID 170466846
5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole
CID 170466299
1-fluoro-2-methyl-4-non-1-ynylbenzene
CID 146003504
1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
CID 170457243
2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene
CID 59927833

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene?
The IUPAC name of 4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene (CID 170465611) is 4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene.
What is the SMILES notation for 4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene?
The canonical SMILES for 4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene is Cc1ccc(C#CCCBr)cc1F.
What is the InChIKey of 4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene?
The InChIKey is LDPGLXNAHVCARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF/c1-9-5-6-10(8-11(9)13)4-2-3-7-12/h5-6,8H,3,7H2,1H3.
What are the key properties of 4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene?
4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene has a molecular weight of 241.10 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene is sourced from PubChem (CID 170465611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).