(2S)-3-(difluoromethyl)-8-fluoro-1-methoxy-2-methyloctane

C11H21F3O — CID 137390713

IUPAC(2S)-3-(difluoromethyl)-8-fluoro-1-methoxy-2-methyloctane
SMILESCOC[C@@H](C)C(CCCCCF)C(F)F
InChIInChI=1S/C11H21F3O/c1-9(8-15-2)10(11(13)14)6-4-3-5-7-12/h9-11H,3-8H2,1-2H3/t9-,10?/m1/s1
InChIKeyQAEVKWDXNGVBOQ-YHMJZVADSA-N
MW226.28 g/mol
LogP3.68
Rot. Bonds9

About (2S)-3-(difluoromethyl)-8-fluoro-1-methoxy-2-methyloctane

(2S)-3-(difluoromethyl)-8-fluoro-1-methoxy-2-methyloctane (PubChem CID 137390713) has the molecular formula C11H21F3O and a molecular weight of 226.28 g/mol. Its IUPAC name is (2S)-3-(difluoromethyl)-8-fluoro-1-methoxy-2-methyloctane.

Molecular Properties

Compound Name(2S)-3-(difluoromethyl)-8-fluoro-1-methoxy-2-methyloctane
PubChem CID137390713
Molecular FormulaC11H21F3O
Molecular Weight226.28 g/mol
Exact Mass226.15
IUPAC Name(2S)-3-(difluoromethyl)-8-fluoro-1-methoxy-2-methyloctane
SMILESCOC[C@@H](C)C(CCCCCF)C(F)F
InChIInChI=1S/C11H21F3O/c1-9(8-15-2)10(11(13)14)6-4-3-5-7-12/h9-11H,3-8H2,1-2H3/t9-,10?/m1/s1
InChIKeyQAEVKWDXNGVBOQ-YHMJZVADSA-N
XLogP3.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.68
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)-3-(difluoromethyl)-8-fluoro-1-methoxy-2-methyloctane?
The IUPAC name of (2S)-3-(difluoromethyl)-8-fluoro-1-methoxy-2-methyloctane (CID 137390713) is (2S)-3-(difluoromethyl)-8-fluoro-1-methoxy-2-methyloctane.
What is the SMILES notation for (2S)-3-(difluoromethyl)-8-fluoro-1-methoxy-2-methyloctane?
The canonical SMILES for (2S)-3-(difluoromethyl)-8-fluoro-1-methoxy-2-methyloctane is COC[C@@H](C)C(CCCCCF)C(F)F.
What is the InChIKey of (2S)-3-(difluoromethyl)-8-fluoro-1-methoxy-2-methyloctane?
The InChIKey is QAEVKWDXNGVBOQ-YHMJZVADSA-N. The full InChI is InChI=1S/C11H21F3O/c1-9(8-15-2)10(11(13)14)6-4-3-5-7-12/h9-11H,3-8H2,1-2H3/t9-,10?/m1/s1.
What are the key properties of (2S)-3-(difluoromethyl)-8-fluoro-1-methoxy-2-methyloctane?
(2S)-3-(difluoromethyl)-8-fluoro-1-methoxy-2-methyloctane has a molecular weight of 226.28 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(difluoromethyl)-8-fluoro-1-methoxy-2-methyloctane is sourced from PubChem (CID 137390713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).