1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene

C13H14ClFO2 — CID 81326599

IUPAC1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene
SMILESCOCC(C)Oc1cc(F)cc(C#CCCl)c1
InChIInChI=1S/C13H14ClFO2/c1-10(9-16-2)17-13-7-11(4-3-5-14)6-12(15)8-13/h6-8,10H,5,9H2,1-2H3
InChIKeyGDPHHDAWRGYDAT-UHFFFAOYSA-N
MW256.70 g/mol
LogP2.83
Rot. Bonds4

About 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene

1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene (PubChem CID 81326599) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene
PubChem CID81326599
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene
SMILESCOCC(C)Oc1cc(F)cc(C#CCCl)c1
InChIInChI=1S/C13H14ClFO2/c1-10(9-16-2)17-13-7-11(4-3-5-14)6-12(15)8-13/h6-8,10H,5,9H2,1-2H3
InChIKeyGDPHHDAWRGYDAT-UHFFFAOYSA-N
XLogP2.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene (CID 81326599) is 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene is COCC(C)Oc1cc(F)cc(C#CCCl)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene?
The InChIKey is GDPHHDAWRGYDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2/c1-10(9-16-2)17-13-7-11(4-3-5-14)6-12(15)8-13/h6-8,10H,5,9H2,1-2H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene?
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene has a molecular weight of 256.70 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene is sourced from PubChem (CID 81326599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).