[(3S,4S)-3-fluoro-4-methoxyheptan-2-yl]benzene

C14H21FO — CID 166437432

IUPAC[(3S,4S)-3-fluoro-4-methoxyheptan-2-yl]benzene
SMILESCCC[C@H](OC)[C@@H](F)C(C)c1ccccc1
InChIInChI=1S/C14H21FO/c1-4-8-13(16-3)14(15)11(2)12-9-6-5-7-10-12/h5-7,9-11,13-14H,4,8H2,1-3H3/t11?,13-,14-/m0/s1
InChIKeyGCRWKPUTQZWXDN-VNXPTHQBSA-N
MW224.32 g/mol
LogP3.94
Rot. Bonds6

About [(3S,4S)-3-fluoro-4-methoxyheptan-2-yl]benzene

[(3S,4S)-3-fluoro-4-methoxyheptan-2-yl]benzene (PubChem CID 166437432) has the molecular formula C14H21FO and a molecular weight of 224.32 g/mol. Its IUPAC name is [(3S,4S)-3-fluoro-4-methoxyheptan-2-yl]benzene.

Molecular Properties

Compound Name[(3S,4S)-3-fluoro-4-methoxyheptan-2-yl]benzene
PubChem CID166437432
Molecular FormulaC14H21FO
Molecular Weight224.32 g/mol
Exact Mass224.16
IUPAC Name[(3S,4S)-3-fluoro-4-methoxyheptan-2-yl]benzene
SMILESCCC[C@H](OC)[C@@H](F)C(C)c1ccccc1
InChIInChI=1S/C14H21FO/c1-4-8-13(16-3)14(15)11(2)12-9-6-5-7-10-12/h5-7,9-11,13-14H,4,8H2,1-3H3/t11?,13-,14-/m0/s1
InChIKeyGCRWKPUTQZWXDN-VNXPTHQBSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-fluoro-4-methoxyheptan-2-yl]benzene?
The IUPAC name of [(3S,4S)-3-fluoro-4-methoxyheptan-2-yl]benzene (CID 166437432) is [(3S,4S)-3-fluoro-4-methoxyheptan-2-yl]benzene.
What is the SMILES notation for [(3S,4S)-3-fluoro-4-methoxyheptan-2-yl]benzene?
The canonical SMILES for [(3S,4S)-3-fluoro-4-methoxyheptan-2-yl]benzene is CCC[C@H](OC)[C@@H](F)C(C)c1ccccc1.
What is the InChIKey of [(3S,4S)-3-fluoro-4-methoxyheptan-2-yl]benzene?
The InChIKey is GCRWKPUTQZWXDN-VNXPTHQBSA-N. The full InChI is InChI=1S/C14H21FO/c1-4-8-13(16-3)14(15)11(2)12-9-6-5-7-10-12/h5-7,9-11,13-14H,4,8H2,1-3H3/t11?,13-,14-/m0/s1.
What are the key properties of [(3S,4S)-3-fluoro-4-methoxyheptan-2-yl]benzene?
[(3S,4S)-3-fluoro-4-methoxyheptan-2-yl]benzene has a molecular weight of 224.32 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-fluoro-4-methoxyheptan-2-yl]benzene is sourced from PubChem (CID 166437432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).