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

C19H31F3O — CID 71053788

IUPAC2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane
SMILESCC1CCC(C2CCC(C3CC(F)C(C)C(F)C3)C(F)C2)OC1
InChIInChI=1S/C19H31F3O/c1-11-3-6-19(23-10-11)13-4-5-15(18(22)7-13)14-8-16(20)12(2)17(21)9-14/h11-19H,3-10H2,1-2H3
InChIKeyUJLNAULMAIJZTN-UHFFFAOYSA-N
MW332.45 g/mol
LogP5.28
Rot. Bonds2

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

2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane (PubChem CID 71053788) has the molecular formula C19H31F3O and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane.

Molecular Properties

Compound Name2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane
PubChem CID71053788
Molecular FormulaC19H31F3O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane
SMILESCC1CCC(C2CCC(C3CC(F)C(C)C(F)C3)C(F)C2)OC1
InChIInChI=1S/C19H31F3O/c1-11-3-6-19(23-10-11)13-4-5-15(18(22)7-13)14-8-16(20)12(2)17(21)9-14/h11-19H,3-10H2,1-2H3
InChIKeyUJLNAULMAIJZTN-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane?
The IUPAC name of 2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane (CID 71053788) is 2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane.
What is the SMILES notation for 2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane?
The canonical SMILES for 2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane is CC1CCC(C2CCC(C3CC(F)C(C)C(F)C3)C(F)C2)OC1.
What is the InChIKey of 2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane?
The InChIKey is UJLNAULMAIJZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3O/c1-11-3-6-19(23-10-11)13-4-5-15(18(22)7-13)14-8-16(20)12(2)17(21)9-14/h11-19H,3-10H2,1-2H3.
What are the key properties of 2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane?
2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane has a molecular weight of 332.45 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane is sourced from PubChem (CID 71053788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).