2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate

C16H32F2O — CID 161225778

IUPAC2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate
SMILESCC1CCC(CCC2CCC(C)C(F)C2F)CC1.O.[H][H]
InChIInChI=1S/C16H28F2.H2O.H2/c1-11-3-6-13(7-4-11)8-10-14-9-5-12(2)15(17)16(14)18;;/h11-16H,3-10H2,1-2H3;1H2;1H
InChIKeyPYQSQYSOXAXZEO-UHFFFAOYSA-N
MW278.43 g/mol
LogP4.74
Rot. Bonds3

About 2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate

2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate (PubChem CID 161225778) has the molecular formula C16H32F2O and a molecular weight of 278.43 g/mol. Its IUPAC name is 2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate.

Molecular Properties

Compound Name2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate
PubChem CID161225778
Molecular FormulaC16H32F2O
Molecular Weight278.43 g/mol
Exact Mass278.24
IUPAC Name2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate
SMILESCC1CCC(CCC2CCC(C)C(F)C2F)CC1.O.[H][H]
InChIInChI=1S/C16H28F2.H2O.H2/c1-11-3-6-13(7-4-11)8-10-14-9-5-12(2)15(17)16(14)18;;/h11-16H,3-10H2,1-2H3;1H2;1H
InChIKeyPYQSQYSOXAXZEO-UHFFFAOYSA-N
XLogP4.74
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate?
The IUPAC name of 2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate (CID 161225778) is 2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate.
What is the SMILES notation for 2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate?
The canonical SMILES for 2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate is CC1CCC(CCC2CCC(C)C(F)C2F)CC1.O.[H][H].
What is the InChIKey of 2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate?
The InChIKey is PYQSQYSOXAXZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2.H2O.H2/c1-11-3-6-13(7-4-11)8-10-14-9-5-12(2)15(17)16(14)18;;/h11-16H,3-10H2,1-2H3;1H2;1H.
What are the key properties of 2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate?
2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate has a molecular weight of 278.43 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate is sourced from PubChem (CID 161225778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).