2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-methylpiperidine

C19H28F7NO — CID 118136309

IUPAC2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-methylpiperidine
SMILESCC1CCC(C2CC(F)C(C(F)(F)OC3CC(F)C(F)C(F)C3)C(F)C2)NC1
InChIInChI=1S/C19H28F7NO/c1-9-2-3-16(27-8-9)10-4-12(20)17(13(21)5-10)19(25,26)28-11-6-14(22)18(24)15(23)7-11/h9-18,27H,2-8H2,1H3
InChIKeyXRQGSXZCCPPNSK-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.86
Rot. Bonds4

About 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-methylpiperidine

2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-methylpiperidine (PubChem CID 118136309) has the molecular formula C19H28F7NO and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-methylpiperidine.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-methylpiperidine
PubChem CID118136309
Molecular FormulaC19H28F7NO
Molecular Weight419.43 g/mol
Exact Mass419.21
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-methylpiperidine
SMILESCC1CCC(C2CC(F)C(C(F)(F)OC3CC(F)C(F)C(F)C3)C(F)C2)NC1
InChIInChI=1S/C19H28F7NO/c1-9-2-3-16(27-8-9)10-4-12(20)17(13(21)5-10)19(25,26)28-11-6-14(22)18(24)15(23)7-11/h9-18,27H,2-8H2,1H3
InChIKeyXRQGSXZCCPPNSK-UHFFFAOYSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-methylpiperidine?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-methylpiperidine (CID 118136309) is 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-methylpiperidine.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-methylpiperidine?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-methylpiperidine is CC1CCC(C2CC(F)C(C(F)(F)OC3CC(F)C(F)C(F)C3)C(F)C2)NC1.
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-methylpiperidine?
The InChIKey is XRQGSXZCCPPNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F7NO/c1-9-2-3-16(27-8-9)10-4-12(20)17(13(21)5-10)19(25,26)28-11-6-14(22)18(24)15(23)7-11/h9-18,27H,2-8H2,1H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-methylpiperidine?
2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-methylpiperidine has a molecular weight of 419.43 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-methylpiperidine is sourced from PubChem (CID 118136309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).