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

C12H17FO — CID 166438429

IUPAC[(3S,4S)-3-fluoro-4-methoxypentan-2-yl]benzene
SMILESCO[C@@H](C)[C@@H](F)C(C)c1ccccc1
InChIInChI=1S/C12H17FO/c1-9(12(13)10(2)14-3)11-7-5-4-6-8-11/h4-10,12H,1-3H3/t9?,10-,12-/m0/s1
InChIKeyOHZFEDPDSVGTLO-CIZBPJNJSA-N
MW196.27 g/mol
LogP3.16
Rot. Bonds4

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

[(3S,4S)-3-fluoro-4-methoxypentan-2-yl]benzene (PubChem CID 166438429) has the molecular formula C12H17FO and a molecular weight of 196.27 g/mol. Its IUPAC name is [(3S,4S)-3-fluoro-4-methoxypentan-2-yl]benzene.

Molecular Properties

Compound Name[(3S,4S)-3-fluoro-4-methoxypentan-2-yl]benzene
PubChem CID166438429
Molecular FormulaC12H17FO
Molecular Weight196.27 g/mol
Exact Mass196.13
IUPAC Name[(3S,4S)-3-fluoro-4-methoxypentan-2-yl]benzene
SMILESCO[C@@H](C)[C@@H](F)C(C)c1ccccc1
InChIInChI=1S/C12H17FO/c1-9(12(13)10(2)14-3)11-7-5-4-6-8-11/h4-10,12H,1-3H3/t9?,10-,12-/m0/s1
InChIKeyOHZFEDPDSVGTLO-CIZBPJNJSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 53.16
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-methoxypentan-2-yl]benzene?
The IUPAC name of [(3S,4S)-3-fluoro-4-methoxypentan-2-yl]benzene (CID 166438429) is [(3S,4S)-3-fluoro-4-methoxypentan-2-yl]benzene.
What is the SMILES notation for [(3S,4S)-3-fluoro-4-methoxypentan-2-yl]benzene?
The canonical SMILES for [(3S,4S)-3-fluoro-4-methoxypentan-2-yl]benzene is CO[C@@H](C)[C@@H](F)C(C)c1ccccc1.
What is the InChIKey of [(3S,4S)-3-fluoro-4-methoxypentan-2-yl]benzene?
The InChIKey is OHZFEDPDSVGTLO-CIZBPJNJSA-N. The full InChI is InChI=1S/C12H17FO/c1-9(12(13)10(2)14-3)11-7-5-4-6-8-11/h4-10,12H,1-3H3/t9?,10-,12-/m0/s1.
What are the key properties of [(3S,4S)-3-fluoro-4-methoxypentan-2-yl]benzene?
[(3S,4S)-3-fluoro-4-methoxypentan-2-yl]benzene has a molecular weight of 196.27 g/mol, XLogP of 3.16, 4 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-methoxypentan-2-yl]benzene is sourced from PubChem (CID 166438429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).