(5S)-5-fluorohept-1-yne

C7H11F — CID 178088463

IUPAC(5S)-5-fluorohept-1-yne
SMILESC#CCC[C@@H](F)CC
InChIInChI=1S/C7H11F/c1-3-5-6-7(8)4-2/h1,7H,4-6H2,2H3/t7-/m0/s1
InChIKeyYAJHDLNDKLLVBI-ZETCQYMHSA-N
MW114.16 g/mol
LogP2.15
Rot. Bonds3

About (5S)-5-fluorohept-1-yne

(5S)-5-fluorohept-1-yne (PubChem CID 178088463) has the molecular formula C7H11F and a molecular weight of 114.16 g/mol. Its IUPAC name is (5S)-5-fluorohept-1-yne.

Molecular Properties

Compound Name(5S)-5-fluorohept-1-yne
PubChem CID178088463
Molecular FormulaC7H11F
Molecular Weight114.16 g/mol
Exact Mass114.08
IUPAC Name(5S)-5-fluorohept-1-yne
SMILESC#CCC[C@@H](F)CC
InChIInChI=1S/C7H11F/c1-3-5-6-7(8)4-2/h1,7H,4-6H2,2H3/t7-/m0/s1
InChIKeyYAJHDLNDKLLVBI-ZETCQYMHSA-N
XLogP2.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.16
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (5S)-5-fluorohept-1-yne?
The IUPAC name of (5S)-5-fluorohept-1-yne (CID 178088463) is (5S)-5-fluorohept-1-yne.
What is the SMILES notation for (5S)-5-fluorohept-1-yne?
The canonical SMILES for (5S)-5-fluorohept-1-yne is C#CCC[C@@H](F)CC.
What is the InChIKey of (5S)-5-fluorohept-1-yne?
The InChIKey is YAJHDLNDKLLVBI-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H11F/c1-3-5-6-7(8)4-2/h1,7H,4-6H2,2H3/t7-/m0/s1.
What are the key properties of (5S)-5-fluorohept-1-yne?
(5S)-5-fluorohept-1-yne has a molecular weight of 114.16 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-fluorohept-1-yne is sourced from PubChem (CID 178088463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).