but-1-yne;1-fluoro-2-methylbenzene

C11H13F — CID 174807664

IUPACbut-1-yne;1-fluoro-2-methylbenzene
SMILESC#CCC.Cc1ccccc1F
InChIInChI=1S/C7H7F.C4H6/c1-6-4-2-3-5-7(6)8;1-3-4-2/h2-5H,1H3;1H,4H2,2H3
InChIKeyVCWYQCZFWFFEAV-UHFFFAOYSA-N
MW164.22 g/mol
LogP3.16
Rot. Bonds

About but-1-yne;1-fluoro-2-methylbenzene

but-1-yne;1-fluoro-2-methylbenzene (PubChem CID 174807664) has the molecular formula C11H13F and a molecular weight of 164.22 g/mol. Its IUPAC name is but-1-yne;1-fluoro-2-methylbenzene.

Molecular Properties

Compound Namebut-1-yne;1-fluoro-2-methylbenzene
PubChem CID174807664
Molecular FormulaC11H13F
Molecular Weight164.22 g/mol
Exact Mass164.10
IUPAC Namebut-1-yne;1-fluoro-2-methylbenzene
SMILESC#CCC.Cc1ccccc1F
InChIInChI=1S/C7H7F.C4H6/c1-6-4-2-3-5-7(6)8;1-3-4-2/h2-5H,1H3;1H,4H2,2H3
InChIKeyVCWYQCZFWFFEAV-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.22
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-1-yne;1-fluoro-2-methylbenzene?
The IUPAC name of but-1-yne;1-fluoro-2-methylbenzene (CID 174807664) is but-1-yne;1-fluoro-2-methylbenzene.
What is the SMILES notation for but-1-yne;1-fluoro-2-methylbenzene?
The canonical SMILES for but-1-yne;1-fluoro-2-methylbenzene is C#CCC.Cc1ccccc1F.
What is the InChIKey of but-1-yne;1-fluoro-2-methylbenzene?
The InChIKey is VCWYQCZFWFFEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F.C4H6/c1-6-4-2-3-5-7(6)8;1-3-4-2/h2-5H,1H3;1H,4H2,2H3.
What are the key properties of but-1-yne;1-fluoro-2-methylbenzene?
but-1-yne;1-fluoro-2-methylbenzene has a molecular weight of 164.22 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;1-fluoro-2-methylbenzene is sourced from PubChem (CID 174807664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).