(2S)-2-(2,3-difluoro-4-methylphenyl)-5-methyloxane

C13H16F2O — CID 118188483

IUPAC(2S)-2-(2,3-difluoro-4-methylphenyl)-5-methyloxane
SMILESCc1ccc([C@@H]2CCC(C)CO2)c(F)c1F
InChIInChI=1S/C13H16F2O/c1-8-3-6-11(16-7-8)10-5-4-9(2)12(14)13(10)15/h4-5,8,11H,3,6-7H2,1-2H3/t8?,11-/m0/s1
InChIKeyMUKJGWIOUVFVHZ-LYNSQETBSA-N
MW226.27 g/mol
LogP3.76
Rot. Bonds1

About (2S)-2-(2,3-difluoro-4-methylphenyl)-5-methyloxane

(2S)-2-(2,3-difluoro-4-methylphenyl)-5-methyloxane (PubChem CID 118188483) has the molecular formula C13H16F2O and a molecular weight of 226.27 g/mol. Its IUPAC name is (2S)-2-(2,3-difluoro-4-methylphenyl)-5-methyloxane.

Molecular Properties

Compound Name(2S)-2-(2,3-difluoro-4-methylphenyl)-5-methyloxane
PubChem CID118188483
Molecular FormulaC13H16F2O
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2S)-2-(2,3-difluoro-4-methylphenyl)-5-methyloxane
SMILESCc1ccc([C@@H]2CCC(C)CO2)c(F)c1F
InChIInChI=1S/C13H16F2O/c1-8-3-6-11(16-7-8)10-5-4-9(2)12(14)13(10)15/h4-5,8,11H,3,6-7H2,1-2H3/t8?,11-/m0/s1
InChIKeyMUKJGWIOUVFVHZ-LYNSQETBSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-difluoro-4-methylphenyl)-5-methyloxane?
The IUPAC name of (2S)-2-(2,3-difluoro-4-methylphenyl)-5-methyloxane (CID 118188483) is (2S)-2-(2,3-difluoro-4-methylphenyl)-5-methyloxane.
What is the SMILES notation for (2S)-2-(2,3-difluoro-4-methylphenyl)-5-methyloxane?
The canonical SMILES for (2S)-2-(2,3-difluoro-4-methylphenyl)-5-methyloxane is Cc1ccc([C@@H]2CCC(C)CO2)c(F)c1F.
What is the InChIKey of (2S)-2-(2,3-difluoro-4-methylphenyl)-5-methyloxane?
The InChIKey is MUKJGWIOUVFVHZ-LYNSQETBSA-N. The full InChI is InChI=1S/C13H16F2O/c1-8-3-6-11(16-7-8)10-5-4-9(2)12(14)13(10)15/h4-5,8,11H,3,6-7H2,1-2H3/t8?,11-/m0/s1.
What are the key properties of (2S)-2-(2,3-difluoro-4-methylphenyl)-5-methyloxane?
(2S)-2-(2,3-difluoro-4-methylphenyl)-5-methyloxane has a molecular weight of 226.27 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-difluoro-4-methylphenyl)-5-methyloxane is sourced from PubChem (CID 118188483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).