2-[(1S)-2,3-difluoro-4-methylcyclohexyl]-5-methyloxane

C13H22F2O — CID 121372564

IUPAC2-[(1S)-2,3-difluoro-4-methylcyclohexyl]-5-methyloxane
SMILESCC1CCC([C@@H]2CCC(C)C(F)C2F)OC1
InChIInChI=1S/C13H22F2O/c1-8-3-6-11(16-7-8)10-5-4-9(2)12(14)13(10)15/h8-13H,3-7H2,1-2H3/t8?,9?,10-,11?,12?,13?/m0/s1
InChIKeyJVXGYRKOIDLOHF-GGEAOBHFSA-N
MW232.31 g/mol
LogP3.52
Rot. Bonds1

About 2-[(1S)-2,3-difluoro-4-methylcyclohexyl]-5-methyloxane

2-[(1S)-2,3-difluoro-4-methylcyclohexyl]-5-methyloxane (PubChem CID 121372564) has the molecular formula C13H22F2O and a molecular weight of 232.31 g/mol. Its IUPAC name is 2-[(1S)-2,3-difluoro-4-methylcyclohexyl]-5-methyloxane.

Molecular Properties

Compound Name2-[(1S)-2,3-difluoro-4-methylcyclohexyl]-5-methyloxane
PubChem CID121372564
Molecular FormulaC13H22F2O
Molecular Weight232.31 g/mol
Exact Mass232.16
IUPAC Name2-[(1S)-2,3-difluoro-4-methylcyclohexyl]-5-methyloxane
SMILESCC1CCC([C@@H]2CCC(C)C(F)C2F)OC1
InChIInChI=1S/C13H22F2O/c1-8-3-6-11(16-7-8)10-5-4-9(2)12(14)13(10)15/h8-13H,3-7H2,1-2H3/t8?,9?,10-,11?,12?,13?/m0/s1
InChIKeyJVXGYRKOIDLOHF-GGEAOBHFSA-N
XLogP3.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;hydrate
CID 160840388
2-methyl-6-oxabicyclo[3.2.0]heptane
CID 89027469
2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane
CID 71053788
2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate
CID 158616195
bis(1-(2,3-difluoro-4-methylcyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane);tetrakis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;decahydrate
CID 162010835
1-(2,3-difluoro-4-methoxycyclohexyl)-2,3-difluoro-4-methylcyclohexane
CID 118191687
1-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
CID 118103255
2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane
CID 142900012
(2-chloro-3-fluoro-4-methylcyclohexyl)-[6-(4-methylcyclohexyl)oxan-3-yl]methanone
CID 158214164
2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane
CID 142900011
(2S)-2-(4-methylcyclohexyl)oxirane
CID 146186873
(3R,3aR,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 89392959

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,3-difluoro-4-methylcyclohexyl]-5-methyloxane?
The IUPAC name of 2-[(1S)-2,3-difluoro-4-methylcyclohexyl]-5-methyloxane (CID 121372564) is 2-[(1S)-2,3-difluoro-4-methylcyclohexyl]-5-methyloxane.
What is the SMILES notation for 2-[(1S)-2,3-difluoro-4-methylcyclohexyl]-5-methyloxane?
The canonical SMILES for 2-[(1S)-2,3-difluoro-4-methylcyclohexyl]-5-methyloxane is CC1CCC([C@@H]2CCC(C)C(F)C2F)OC1.
What is the InChIKey of 2-[(1S)-2,3-difluoro-4-methylcyclohexyl]-5-methyloxane?
The InChIKey is JVXGYRKOIDLOHF-GGEAOBHFSA-N. The full InChI is InChI=1S/C13H22F2O/c1-8-3-6-11(16-7-8)10-5-4-9(2)12(14)13(10)15/h8-13H,3-7H2,1-2H3/t8?,9?,10-,11?,12?,13?/m0/s1.
What are the key properties of 2-[(1S)-2,3-difluoro-4-methylcyclohexyl]-5-methyloxane?
2-[(1S)-2,3-difluoro-4-methylcyclohexyl]-5-methyloxane has a molecular weight of 232.31 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,3-difluoro-4-methylcyclohexyl]-5-methyloxane is sourced from PubChem (CID 121372564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).