1-chloro-3-fluoro-5-hept-1-ynylbenzene

C13H14ClF — CID 25221728

IUPAC1-chloro-3-fluoro-5-hept-1-ynylbenzene
SMILESCCCCCC#Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H14ClF/c1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11/h8-10H,2-5H2,1H3
InChIKeyDSUYWEVFYNIZFE-UHFFFAOYSA-N
MW224.71 g/mol
LogP4.41
Rot. Bonds3

About 1-chloro-3-fluoro-5-hept-1-ynylbenzene

1-chloro-3-fluoro-5-hept-1-ynylbenzene (PubChem CID 25221728) has the molecular formula C13H14ClF and a molecular weight of 224.71 g/mol. Its IUPAC name is 1-chloro-3-fluoro-5-hept-1-ynylbenzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-5-hept-1-ynylbenzene
PubChem CID25221728
Molecular FormulaC13H14ClF
Molecular Weight224.71 g/mol
Exact Mass224.08
IUPAC Name1-chloro-3-fluoro-5-hept-1-ynylbenzene
SMILESCCCCCC#Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H14ClF/c1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11/h8-10H,2-5H2,1H3
InChIKeyDSUYWEVFYNIZFE-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.71
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-5-hept-1-ynylbenzene?
The IUPAC name of 1-chloro-3-fluoro-5-hept-1-ynylbenzene (CID 25221728) is 1-chloro-3-fluoro-5-hept-1-ynylbenzene.
What is the SMILES notation for 1-chloro-3-fluoro-5-hept-1-ynylbenzene?
The canonical SMILES for 1-chloro-3-fluoro-5-hept-1-ynylbenzene is CCCCCC#Cc1cc(F)cc(Cl)c1.
What is the InChIKey of 1-chloro-3-fluoro-5-hept-1-ynylbenzene?
The InChIKey is DSUYWEVFYNIZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF/c1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11/h8-10H,2-5H2,1H3.
What are the key properties of 1-chloro-3-fluoro-5-hept-1-ynylbenzene?
1-chloro-3-fluoro-5-hept-1-ynylbenzene has a molecular weight of 224.71 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-5-hept-1-ynylbenzene is sourced from PubChem (CID 25221728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).