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

C19H32F2O — CID 71160210

IUPAC2-[4-[(3S)-3,5-difluoro-4-methylcyclohexyl]cyclohexyl]-5-methyloxane
SMILESCC1CCC(C2CCC(C3CC(F)C(C)[C@@H](F)C3)CC2)OC1
InChIInChI=1S/C19H32F2O/c1-12-3-8-19(22-11-12)15-6-4-14(5-7-15)16-9-17(20)13(2)18(21)10-16/h12-19H,3-11H2,1-2H3/t12?,13?,14?,15?,16?,17-,18?,19?/m0/s1
InChIKeyNGXJMRJOVOHTCA-SQTCYDLRSA-N
MW314.46 g/mol
LogP5.33
Rot. Bonds2

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

2-[4-[(3S)-3,5-difluoro-4-methylcyclohexyl]cyclohexyl]-5-methyloxane (PubChem CID 71160210) has the molecular formula C19H32F2O and a molecular weight of 314.46 g/mol. Its IUPAC name is 2-[4-[(3S)-3,5-difluoro-4-methylcyclohexyl]cyclohexyl]-5-methyloxane.

Molecular Properties

Compound Name2-[4-[(3S)-3,5-difluoro-4-methylcyclohexyl]cyclohexyl]-5-methyloxane
PubChem CID71160210
Molecular FormulaC19H32F2O
Molecular Weight314.46 g/mol
Exact Mass314.24
IUPAC Name2-[4-[(3S)-3,5-difluoro-4-methylcyclohexyl]cyclohexyl]-5-methyloxane
SMILESCC1CCC(C2CCC(C3CC(F)C(C)[C@@H](F)C3)CC2)OC1
InChIInChI=1S/C19H32F2O/c1-12-3-8-19(22-11-12)15-6-4-14(5-7-15)16-9-17(20)13(2)18(21)10-16/h12-19H,3-11H2,1-2H3/t12?,13?,14?,15?,16?,17-,18?,19?/m0/s1
InChIKeyNGXJMRJOVOHTCA-SQTCYDLRSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.46
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3,5-difluoro-4-methylcyclohexyl]cyclohexyl]-5-methyloxane?
The IUPAC name of 2-[4-[(3S)-3,5-difluoro-4-methylcyclohexyl]cyclohexyl]-5-methyloxane (CID 71160210) is 2-[4-[(3S)-3,5-difluoro-4-methylcyclohexyl]cyclohexyl]-5-methyloxane.
What is the SMILES notation for 2-[4-[(3S)-3,5-difluoro-4-methylcyclohexyl]cyclohexyl]-5-methyloxane?
The canonical SMILES for 2-[4-[(3S)-3,5-difluoro-4-methylcyclohexyl]cyclohexyl]-5-methyloxane is CC1CCC(C2CCC(C3CC(F)C(C)[C@@H](F)C3)CC2)OC1.
What is the InChIKey of 2-[4-[(3S)-3,5-difluoro-4-methylcyclohexyl]cyclohexyl]-5-methyloxane?
The InChIKey is NGXJMRJOVOHTCA-SQTCYDLRSA-N. The full InChI is InChI=1S/C19H32F2O/c1-12-3-8-19(22-11-12)15-6-4-14(5-7-15)16-9-17(20)13(2)18(21)10-16/h12-19H,3-11H2,1-2H3/t12?,13?,14?,15?,16?,17-,18?,19?/m0/s1.
What are the key properties of 2-[4-[(3S)-3,5-difluoro-4-methylcyclohexyl]cyclohexyl]-5-methyloxane?
2-[4-[(3S)-3,5-difluoro-4-methylcyclohexyl]cyclohexyl]-5-methyloxane has a molecular weight of 314.46 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3,5-difluoro-4-methylcyclohexyl]cyclohexyl]-5-methyloxane is sourced from PubChem (CID 71160210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).