1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene

C11H9ClF2 — CID 170467601

IUPAC1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene
SMILESFC(F)c1ccccc1C#CCCCl
InChIInChI=1S/C11H9ClF2/c12-8-4-3-6-9-5-1-2-7-10(9)11(13)14/h1-2,5,7,11H,4,8H2
InChIKeyCLTDSUUIKBIABA-UHFFFAOYSA-N
MW214.64 g/mol
LogP3.60
Rot. Bonds2

About 1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene

1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene (PubChem CID 170467601) has the molecular formula C11H9ClF2 and a molecular weight of 214.64 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene
PubChem CID170467601
Molecular FormulaC11H9ClF2
Molecular Weight214.64 g/mol
Exact Mass214.04
IUPAC Name1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene
SMILESFC(F)c1ccccc1C#CCCCl
InChIInChI=1S/C11H9ClF2/c12-8-4-3-6-9-5-1-2-7-10(9)11(13)14/h1-2,5,7,11H,4,8H2
InChIKeyCLTDSUUIKBIABA-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.64
LogP ≤ 53.60
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-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene (CID 170467601) is 1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene is FC(F)c1ccccc1C#CCCCl.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene?
The InChIKey is CLTDSUUIKBIABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2/c12-8-4-3-6-9-5-1-2-7-10(9)11(13)14/h1-2,5,7,11H,4,8H2.
What are the key properties of 1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene?
1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene has a molecular weight of 214.64 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene is sourced from PubChem (CID 170467601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).