(2S,4S)-4-fluoro-2-heptyloxane

C12H23FO — CID 102438674

IUPAC(2S,4S)-4-fluoro-2-heptyloxane
SMILESCCCCCCC[C@H]1C[C@@H](F)CCO1
InChIInChI=1S/C12H23FO/c1-2-3-4-5-6-7-12-10-11(13)8-9-14-12/h11-12H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyZFSONUAWSOZGPH-RYUDHWBXSA-N
MW202.31 g/mol
LogP3.86
Rot. Bonds6

About (2S,4S)-4-fluoro-2-heptyloxane

(2S,4S)-4-fluoro-2-heptyloxane (PubChem CID 102438674) has the molecular formula C12H23FO and a molecular weight of 202.31 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-2-heptyloxane.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-2-heptyloxane
PubChem CID102438674
Molecular FormulaC12H23FO
Molecular Weight202.31 g/mol
Exact Mass202.17
IUPAC Name(2S,4S)-4-fluoro-2-heptyloxane
SMILESCCCCCCC[C@H]1C[C@@H](F)CCO1
InChIInChI=1S/C12H23FO/c1-2-3-4-5-6-7-12-10-11(13)8-9-14-12/h11-12H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyZFSONUAWSOZGPH-RYUDHWBXSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-2-heptyloxane?
The IUPAC name of (2S,4S)-4-fluoro-2-heptyloxane (CID 102438674) is (2S,4S)-4-fluoro-2-heptyloxane.
What is the SMILES notation for (2S,4S)-4-fluoro-2-heptyloxane?
The canonical SMILES for (2S,4S)-4-fluoro-2-heptyloxane is CCCCCCC[C@H]1C[C@@H](F)CCO1.
What is the InChIKey of (2S,4S)-4-fluoro-2-heptyloxane?
The InChIKey is ZFSONUAWSOZGPH-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H23FO/c1-2-3-4-5-6-7-12-10-11(13)8-9-14-12/h11-12H,2-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-2-heptyloxane?
(2S,4S)-4-fluoro-2-heptyloxane has a molecular weight of 202.31 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-2-heptyloxane is sourced from PubChem (CID 102438674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).