1-(3-chloroprop-1-ynyl)-2-fluorobenzene

C9H6ClF — CID 62491037

IUPAC1-(3-chloroprop-1-ynyl)-2-fluorobenzene
SMILESFc1ccccc1C#CCCl
InChIInChI=1S/C9H6ClF/c10-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6H,7H2
InChIKeyMCBIOJXXFNPEOB-UHFFFAOYSA-N
MW168.60 g/mol
LogP2.42
Rot. Bonds

About 1-(3-chloroprop-1-ynyl)-2-fluorobenzene

1-(3-chloroprop-1-ynyl)-2-fluorobenzene (PubChem CID 62491037) has the molecular formula C9H6ClF and a molecular weight of 168.60 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-2-fluorobenzene
PubChem CID62491037
Molecular FormulaC9H6ClF
Molecular Weight168.60 g/mol
Exact Mass168.01
IUPAC Name1-(3-chloroprop-1-ynyl)-2-fluorobenzene
SMILESFc1ccccc1C#CCCl
InChIInChI=1S/C9H6ClF/c10-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6H,7H2
InChIKeyMCBIOJXXFNPEOB-UHFFFAOYSA-N
XLogP2.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.60
LogP ≤ 52.42
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-chloroprop-1-ynyl)-2-fluorobenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-2-fluorobenzene (CID 62491037) is 1-(3-chloroprop-1-ynyl)-2-fluorobenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-2-fluorobenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-2-fluorobenzene is Fc1ccccc1C#CCCl.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-2-fluorobenzene?
The InChIKey is MCBIOJXXFNPEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF/c10-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6H,7H2.
What are the key properties of 1-(3-chloroprop-1-ynyl)-2-fluorobenzene?
1-(3-chloroprop-1-ynyl)-2-fluorobenzene has a molecular weight of 168.60 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-2-fluorobenzene is sourced from PubChem (CID 62491037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).