trans-(1R,3S)-1-fluoro-1-hex-1-ynyl-2,2,3-trimethylcyclopropane

C12H19F — CID 134986127

IUPACtrans-(1R,3S)-1-fluoro-1-hex-1-ynyl-2,2,3-trimethylcyclopropane
SMILESCCCCC#C[C@@]1(F)[C@@H](C)C1(C)C
InChIInChI=1S/C12H19F/c1-5-6-7-8-9-12(13)10(2)11(12,3)4/h10H,5-7H2,1-4H3/t10-,12+/m0/s1
InChIKeyVOYZYGCOQMXNLJ-CMPLNLGQSA-N
MW182.28 g/mol
LogP3.56
Rot. Bonds2

About trans-(1R,3S)-1-fluoro-1-hex-1-ynyl-2,2,3-trimethylcyclopropane

trans-(1R,3S)-1-fluoro-1-hex-1-ynyl-2,2,3-trimethylcyclopropane (PubChem CID 134986127) has the molecular formula C12H19F and a molecular weight of 182.28 g/mol. Its IUPAC name is trans-(1R,3S)-1-fluoro-1-hex-1-ynyl-2,2,3-trimethylcyclopropane.

Molecular Properties

Compound Nametrans-(1R,3S)-1-fluoro-1-hex-1-ynyl-2,2,3-trimethylcyclopropane
PubChem CID134986127
Molecular FormulaC12H19F
Molecular Weight182.28 g/mol
Exact Mass182.15
IUPAC Nametrans-(1R,3S)-1-fluoro-1-hex-1-ynyl-2,2,3-trimethylcyclopropane
SMILESCCCCC#C[C@@]1(F)[C@@H](C)C1(C)C
InChIInChI=1S/C12H19F/c1-5-6-7-8-9-12(13)10(2)11(12,3)4/h10H,5-7H2,1-4H3/t10-,12+/m0/s1
InChIKeyVOYZYGCOQMXNLJ-CMPLNLGQSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.28
LogP ≤ 53.56
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 trans-(1R,3S)-1-fluoro-1-hex-1-ynyl-2,2,3-trimethylcyclopropane?
The IUPAC name of trans-(1R,3S)-1-fluoro-1-hex-1-ynyl-2,2,3-trimethylcyclopropane (CID 134986127) is trans-(1R,3S)-1-fluoro-1-hex-1-ynyl-2,2,3-trimethylcyclopropane.
What is the SMILES notation for trans-(1R,3S)-1-fluoro-1-hex-1-ynyl-2,2,3-trimethylcyclopropane?
The canonical SMILES for trans-(1R,3S)-1-fluoro-1-hex-1-ynyl-2,2,3-trimethylcyclopropane is CCCCC#C[C@@]1(F)[C@@H](C)C1(C)C.
What is the InChIKey of trans-(1R,3S)-1-fluoro-1-hex-1-ynyl-2,2,3-trimethylcyclopropane?
The InChIKey is VOYZYGCOQMXNLJ-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H19F/c1-5-6-7-8-9-12(13)10(2)11(12,3)4/h10H,5-7H2,1-4H3/t10-,12+/m0/s1.
What are the key properties of trans-(1R,3S)-1-fluoro-1-hex-1-ynyl-2,2,3-trimethylcyclopropane?
trans-(1R,3S)-1-fluoro-1-hex-1-ynyl-2,2,3-trimethylcyclopropane has a molecular weight of 182.28 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-1-fluoro-1-hex-1-ynyl-2,2,3-trimethylcyclopropane is sourced from PubChem (CID 134986127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).