1-(3-chloro-3-methylbut-1-ynyl)-4-fluorobenzene

C11H10ClF — CID 130055801

IUPAC1-(3-chloro-3-methylbut-1-ynyl)-4-fluorobenzene
SMILESCC(C)(Cl)C#Cc1ccc(F)cc1
InChIInChI=1S/C11H10ClF/c1-11(2,12)8-7-9-3-5-10(13)6-4-9/h3-6H,1-2H3
InChIKeyVVAKIHVICKLVMU-UHFFFAOYSA-N
MW196.65 g/mol
LogP3.19
Rot. Bonds

About 1-(3-chloro-3-methylbut-1-ynyl)-4-fluorobenzene

1-(3-chloro-3-methylbut-1-ynyl)-4-fluorobenzene (PubChem CID 130055801) has the molecular formula C11H10ClF and a molecular weight of 196.65 g/mol. Its IUPAC name is 1-(3-chloro-3-methylbut-1-ynyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(3-chloro-3-methylbut-1-ynyl)-4-fluorobenzene
PubChem CID130055801
Molecular FormulaC11H10ClF
Molecular Weight196.65 g/mol
Exact Mass196.05
IUPAC Name1-(3-chloro-3-methylbut-1-ynyl)-4-fluorobenzene
SMILESCC(C)(Cl)C#Cc1ccc(F)cc1
InChIInChI=1S/C11H10ClF/c1-11(2,12)8-7-9-3-5-10(13)6-4-9/h3-6H,1-2H3
InChIKeyVVAKIHVICKLVMU-UHFFFAOYSA-N
XLogP3.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.65
LogP ≤ 53.19
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-chloro-3-methylbut-1-ynyl)-4-fluorobenzene?
The IUPAC name of 1-(3-chloro-3-methylbut-1-ynyl)-4-fluorobenzene (CID 130055801) is 1-(3-chloro-3-methylbut-1-ynyl)-4-fluorobenzene.
What is the SMILES notation for 1-(3-chloro-3-methylbut-1-ynyl)-4-fluorobenzene?
The canonical SMILES for 1-(3-chloro-3-methylbut-1-ynyl)-4-fluorobenzene is CC(C)(Cl)C#Cc1ccc(F)cc1.
What is the InChIKey of 1-(3-chloro-3-methylbut-1-ynyl)-4-fluorobenzene?
The InChIKey is VVAKIHVICKLVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF/c1-11(2,12)8-7-9-3-5-10(13)6-4-9/h3-6H,1-2H3.
What are the key properties of 1-(3-chloro-3-methylbut-1-ynyl)-4-fluorobenzene?
1-(3-chloro-3-methylbut-1-ynyl)-4-fluorobenzene has a molecular weight of 196.65 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-3-methylbut-1-ynyl)-4-fluorobenzene is sourced from PubChem (CID 130055801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).