4-(5-chloro-2-fluoro-4-methylphenyl)but-3-yn-1-ol

C11H10ClFO — CID 131211256

IUPAC4-(5-chloro-2-fluoro-4-methylphenyl)but-3-yn-1-ol
SMILESCc1cc(F)c(C#CCCO)cc1Cl
InChIInChI=1S/C11H10ClFO/c1-8-6-11(13)9(7-10(8)12)4-2-3-5-14/h6-7,14H,3,5H2,1H3
InChIKeyXAOZDBVIZDIRGG-UHFFFAOYSA-N
MW212.65 g/mol
LogP2.52
Rot. Bonds1

About 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-yn-1-ol

4-(5-chloro-2-fluoro-4-methylphenyl)but-3-yn-1-ol (PubChem CID 131211256) has the molecular formula C11H10ClFO and a molecular weight of 212.65 g/mol. Its IUPAC name is 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(5-chloro-2-fluoro-4-methylphenyl)but-3-yn-1-ol
PubChem CID131211256
Molecular FormulaC11H10ClFO
Molecular Weight212.65 g/mol
Exact Mass212.04
IUPAC Name4-(5-chloro-2-fluoro-4-methylphenyl)but-3-yn-1-ol
SMILESCc1cc(F)c(C#CCCO)cc1Cl
InChIInChI=1S/C11H10ClFO/c1-8-6-11(13)9(7-10(8)12)4-2-3-5-14/h6-7,14H,3,5H2,1H3
InChIKeyXAOZDBVIZDIRGG-UHFFFAOYSA-N
XLogP2.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.65
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-yn-1-ol?
The IUPAC name of 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-yn-1-ol (CID 131211256) is 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-yn-1-ol.
What is the SMILES notation for 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-yn-1-ol?
The canonical SMILES for 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-yn-1-ol is Cc1cc(F)c(C#CCCO)cc1Cl.
What is the InChIKey of 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-yn-1-ol?
The InChIKey is XAOZDBVIZDIRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO/c1-8-6-11(13)9(7-10(8)12)4-2-3-5-14/h6-7,14H,3,5H2,1H3.
What are the key properties of 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-yn-1-ol?
4-(5-chloro-2-fluoro-4-methylphenyl)but-3-yn-1-ol has a molecular weight of 212.65 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-fluoro-4-methylphenyl)but-3-yn-1-ol is sourced from PubChem (CID 131211256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).