[3,5-bis(trifluoromethyl)cyclohexyl]-morpholin-4-ylmethanone

C13H17F6NO2 — CID 167109493

IUPAC[3,5-bis(trifluoromethyl)cyclohexyl]-morpholin-4-ylmethanone
SMILESO=C(C1CC(C(F)(F)F)CC(C(F)(F)F)C1)N1CCOCC1
InChIInChI=1S/C13H17F6NO2/c14-12(15,16)9-5-8(6-10(7-9)13(17,18)19)11(21)20-1-3-22-4-2-20/h8-10H,1-7H2
InChIKeyIUHTUTXLNYSJPE-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.00
Rot. Bonds1

About [3,5-bis(trifluoromethyl)cyclohexyl]-morpholin-4-ylmethanone

[3,5-bis(trifluoromethyl)cyclohexyl]-morpholin-4-ylmethanone (PubChem CID 167109493) has the molecular formula C13H17F6NO2 and a molecular weight of 333.27 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)cyclohexyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)cyclohexyl]-morpholin-4-ylmethanone
PubChem CID167109493
Molecular FormulaC13H17F6NO2
Molecular Weight333.27 g/mol
Exact Mass333.12
IUPAC Name[3,5-bis(trifluoromethyl)cyclohexyl]-morpholin-4-ylmethanone
SMILESO=C(C1CC(C(F)(F)F)CC(C(F)(F)F)C1)N1CCOCC1
InChIInChI=1S/C13H17F6NO2/c14-12(15,16)9-5-8(6-10(7-9)13(17,18)19)11(21)20-1-3-22-4-2-20/h8-10H,1-7H2
InChIKeyIUHTUTXLNYSJPE-UHFFFAOYSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)cyclohexyl]-morpholin-4-ylmethanone?
The IUPAC name of [3,5-bis(trifluoromethyl)cyclohexyl]-morpholin-4-ylmethanone (CID 167109493) is [3,5-bis(trifluoromethyl)cyclohexyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)cyclohexyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)cyclohexyl]-morpholin-4-ylmethanone is O=C(C1CC(C(F)(F)F)CC(C(F)(F)F)C1)N1CCOCC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)cyclohexyl]-morpholin-4-ylmethanone?
The InChIKey is IUHTUTXLNYSJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F6NO2/c14-12(15,16)9-5-8(6-10(7-9)13(17,18)19)11(21)20-1-3-22-4-2-20/h8-10H,1-7H2.
What are the key properties of [3,5-bis(trifluoromethyl)cyclohexyl]-morpholin-4-ylmethanone?
[3,5-bis(trifluoromethyl)cyclohexyl]-morpholin-4-ylmethanone has a molecular weight of 333.27 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)cyclohexyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 167109493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).