(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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Related Compounds

2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70820703
5-(2,3-difluoro-4-methylphenyl)-2-(4-methylphenyl)oxane
CID 21337873
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70866970
5-methyl-2-(4-methylphenyl)oxane
CID 23520509
5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylcyclohexyl)ethyl]oxane
CID 21337869
3-(2,3-difluoro-4-methylphenyl)-6-(4-methylcyclohexyl)-3,4-dihydro-2H-pyran
CID 118583442
2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane
CID 89045959
2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene
CID 158825397
2-[[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]methyl]-5-methyloxane
CID 145301371
5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane
CID 134273710
2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326
1-(4-cyclopropylcyclohexyl)-2,3-difluoro-4-methylbenzene
CID 158288889

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).